#------------------------------------------------------------------------------
#$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003365.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2003365
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year          1995
_journal_page_first    	617
_journal_page_last    	619
_publ_section_title
;
Bis(n-heptylammonium) Tetrachlorozincate
;
_chemical_formula_sum    	'C14 H36 Cl4 N2 Zn'
_chemical_formula_weight    	439.64
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '1/2+x,-y,-z'
    '1/2+x,1/2-y,1/2+z'
    'x,1/2+y,1/2-z'
_symmetry_space_group_name_H-M    	'P 21 n b'
_cell_length_a    	7.447(1)
_cell_length_b    	10.387(2)
_cell_length_c    	30.082(10)
_cell_angle_alpha    	90
_cell_angle_beta    	90
_cell_angle_gamma    	90
_cell_volume    	2326.9(9)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.255
_exptl_crystal_density_meas    	1.23
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71073
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	1.5
_cell_measurement_theta_max    	17.5
_exptl_absorpt_coefficient_mu    	1.546
_cell_measurement_temperature    	298
_exptl_crystal_description    	'plate'
_exptl_crystal_size_max    	0.30
_exptl_crystal_size_mid    	0.28
_exptl_crystal_size_min    	0.12
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'colourless'
_chemical_compound_source    	'synthesis'
_diffrn_measurement_device    	'Nicolet R3m/E'
_diffrn_measurement_method    	'\w'
_exptl_absorpt_correction_type    	'empirical (Sheldrick, 1983)'
_exptl_absorpt_correction_T_min    	0.530
_exptl_absorpt_correction_T_max    	0.650
_diffrn_reflns_number    	2451
_reflns_number_total    	1304
_reflns_number_observed    	503
_reflns_observed_criterion    	I>3\s(I)
_diffrn_reflns_av_R_equivalents    	0.0370
_diffrn_reflns_theta_max    	17.5
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	9
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	13
_diffrn_reflns_limit_l_min    	0
_diffrn_reflns_limit_l_max    	36
_diffrn_standards_number    	1
_diffrn_standards_interval_count    	100
_diffrn_standards_interval_time    	?
_diffrn_standards_decay_%    	<+-2
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.053
_refine_ls_wR_factor_obs    	0.045
_refine_ls_goodness_of_fit_obs    	1.181
_refine_ls_number_reflns    	503
_refine_ls_number_parameters    	190
_refine_ls_hydrogen_treatment    	?
_refine_ls_weighting_scheme    	'w = 1/[\s^2^(F) + 0.00026F^2^]'
_refine_ls_shift/esd_max    	0.088
_refine_diff_density_max    	0.28
_refine_diff_density_min    	-0.23
_refine_ls_extinction_method    	?
_refine_ls_extinction_coef    	?
_atom_type_scat_source    	'IntTabIV'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    Zn 0.0207(10) -0.2290(2) 0.5225(1) 0.091(1)
    Cl(1) -0.0071(15) -0.2488(5) 0.4481(2) 0.132(3)
    Cl(2) 0.2712(8) -0.3261(6) 0.5478(2) 0.114(2)
    Cl(3) -0.2192(10) -0.3371(6) 0.5508 0.133(2)
    Cl(4) 0.026(2) -0.0206(5) 0.5416(2) 0.129(2)
    N(1) 0.017(4) -0.6141(14) 0.5429(5) 0.179(3)
    C(11) -0.048(4) -0.684(3) 0.5795(9) 0.253(3)
    C(12) -0.005(4) -0.663(2) 0.6195(7) 0.217(3)
    C(13) -0.024(3) -0.738(2) 0.6604(7) 0.190(3)
    C(14) 0.057(3) -0.708(2) 0.7016(7) 0.190(3)
    C(15) -0.026(3) -0.754(2) 0.7419(9) 0.187(3)
    C(16) 0.066(3) -0.708(3) 0.7823(8) 0.221(3)
    C(17) 0.057(4) -0.763(2) 0.8257(7) 0.211(3)
    N(2) 0.009(3) 0.4784(15) 0.3401(7) 0.316(3)
    C(21) 0.095(3) 0.504(3) 0.2966(9) 0.474(3)
    C(22) -0.037(3) 0.506(2) 0.2640(8) 0.162(3)
    C(23) -0.029(3) 0.479(3) 0.2139(7) 0.221(3)
    C(24) 0.063(4) 0.524(3) 0.1765(11) 0.308(3)
    C(25) -0.036(3) 0.525(2) 0.1342(7) 0.174(3)
    C(26) 0.091(3) 0.568(2) 0.1012(10) 0.215(3)
    C(27) 0.011(4) 0.5675(15) 0.0600(5) 0.104(3)
    H(1a) -.0409 -.6630 .5187 .050
    H(1b) .1368 -.5956 .5342 .050
    H(1c) -.0490 -.5288 .5425 .050
    H(11a) .0581 -.7290 .5747 .080
    H(11b) -.1473 -.6965 .5765 .080
    H(12a) .1618 -.6475 .6220 .080
    H(12b) -.0409 -.6070 .6235 .080
    H(13a) .0466 -.8042 .6568 .080
    H(13b) -.1505 -.7525 .6608 .080
    H(14a) .1720 -.6840 .6984 .080
    H(14b) -.0852 -.6682 .7058 .080
    H(15a) -.1323 -.7984 .7455 .080
    H(15b) .0767 -.8013 .7395 .080
    H(16a) .1961 -.6939 .7811 .080
    H(16b) -.0102 -.6655 .7845 .080
    H(17a) .0741 -.6911 .8450 .080
    H(17b) .1411 -.8245 .8271 .080
    H(17c) -.0653 -.7962 .8305 .080
    H(2a) .1027 .4764 .3678 .050
    H(2b) -.0413 .4000 .3404 .050
    H(2c) -.0503 .5493 .3465 .050
    H(21a) .1783 .4125 .2956 .080
    H(21b) .1632 .5618 .3023 .080
    H(22a) -.1176 .4413 .2759 .080
    H(22b) -.0791 .5861 .2688 .080
    H(23a) -.1493 .4800 .2104 .080
    H(23b) .0290 .3923 .2184 .080
    H(24a) .0737 .6040 .1858 .080
    H(24b) .1625 .4701 .1766 .080
    H(25a) -.1356 .5745 .1381 .080
    H(25b) -.0522 .4380 .1298 .080
    H(26a) .1963 .5209 .1038 .080
    H(26b) .1078 .6563 .1110 .080
    H(27a) .0983 .6043 .0421 .080
    H(27b) -.0989 .6142 .0600 .080
    H(27c) -.0104 .4788 .0528 .080
_cod_database_code 2003365