#------------------------------------------------------------------------------
#$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003351.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_2003351
_journal_name_full     'Acta Crystallographica'
_journal_year          1995
_journal_volume    	C51
_journal_page_first    	760
_journal_page_last    	761
_publ_section_title    	
;
7,8,17,18-Tetrabromo-5,10,15,20-tetraphenylporphyrin,
 C~44~H~26~Br~4~N~4~
;
_chemical_formula_sum    	'C44 H26 Br4 N4'
_chemical_formula_weight    	930
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '-x,-y,-z'
    '1/2+x,-y,1/2+z'
    '-1/2-x,+y,-1/2-z'
_symmetry_space_group_name_H-M    	'P 21/n'
_cell_length_a    	13.945(8)
_cell_length_b    	6.751(8)
_cell_length_c    	19.326(3)
_cell_angle_alpha    	90.
_cell_angle_beta    	101.4(9)
_cell_angle_gamma    	90.
_cell_volume    	1783.3
_cell_formula_units_Z    	2
_exptl_crystal_density_diffrn    	1.73
_exptl_crystal_density_meas    	1.774
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71073
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	10
_cell_measurement_theta_max    	14
_exptl_absorpt_coefficient_mu    	4.5
_cell_measurement_temperature    	293
_exptl_crystal_description    	'Prism'
_exptl_crystal_size_max    	0.4
_exptl_crystal_size_mid    	0.3
_exptl_crystal_size_min    	0.2
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'Purple'
_chemical_compound_source    	
; From layering a solution of (I) in CHCl~3~ with petroleum
(333-363 K)--piperidine
;
_diffrn_measurement_device    	'Enraf-Nonius CAD-4'
_diffrn_measurement_method    	'\w/2\q'
_exptl_absorpt_correction_type    	'empirical'
_exptl_absorpt_correction_T_min    	0.73
_exptl_absorpt_correction_T_max    	1.12
_diffrn_reflns_number    	3532
_reflns_number_total    	2204
_reflns_number_observed    	1931
_reflns_observed_criterion    	F~o~>3\s(F~o~)
_diffrn_reflns_av_R_equivalents    	0.022
_diffrn_reflns_theta_max    	25
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	16
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	8
_diffrn_reflns_limit_l_min    	-23
_diffrn_reflns_limit_l_max    	23
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	?
_diffrn_standards_interval_time    	?
_diffrn_standards_decay_%    	?
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.074
_refine_ls_wR_factor_obs    	0.081
_refine_ls_goodness_of_fit_obs    	3.89
_refine_ls_number_reflns    	1517
_refine_ls_number_parameters    	283
_refine_ls_hydrogen_treatment    	'noref'
_refine_ls_weighting_scheme    	'1/\sF^2^'
_refine_ls_shift/esd_max    	0.08
_refine_diff_density_max    	0.64
_refine_diff_density_min    	0.0
_refine_ls_extinction_method    	'none'
_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_B_iso_or_equiv
    Br1 .3823(1) .4604(3) .0159(1) 5.07(4)
    Br2 .2451(1) .7266(2) .10589(8) 3.72(3)
    C12 .2054(9) .479(2) .0658(7) 2.6(3)
    C13 .2557(9) .385(2) .0241(7) 2.4(3)
    C11 .117(1) .368(2) .0668(7) 2.6(3)
    C14 .1984(9) .211(2) -.0047(7) 2.02(2)
    N1 .1145(7) .207(2) .0230(5) 2.3(2)
    N2 .0778(7) -.153(1) -.0622(6) 2.0(2)
    C1 .0491(9) .405(2) .1083(7) 2.5(3)
    C2 .2222(9) .078(2) -.0532(7) 2.4(3)
    C21 .0691(9) .555(2) .1648(7) 2.5(3)
    C22 .136(1) .514(2) .2272(7) 3.4(3)
    C23 .152(1) .651(2) .2808(7) 3.3(3)
    C24 .104(1) .827(2) .2732(9) 4.6(4)
    C25 .040(1) .873(2) .2133(9) 4.3(4)
    C26 .020(1) .737(2) .1597(7) 3.3(3)
    C31 .3055(9) .110(2) -.0875(7) 2.7(3)
    C32 .295(1) .259(3) -.1409(9) 4.9(4)
    C33 .460(1) .185(3) -.1560(9) 5.7(5)
    C34 .381(1) .299(3) -.170(1) 5.7(5)
    C35 .469(1) .034(4) -.106(1) 6.0(5)
    C36 .388(1) .001(2) -.0732(8) 4.0(3)
    C41 .165(1) -.089(2) -.0778(7) 2.6(3)
    C42 .1831(9) -.219(2) -.1345(6) 2.6(3)
    C43 .105(1) -.344(2) -.1504(7) 3.2(3)
    C44 .0397(9) -.310(2) -.1052(7) 2.2(2)
    HN2 .0478 -.0969 -.0267 ?
    H22 .171 .389 .232 ?
    H23 .197 .622 .324 ?
    H24 .116 .922 .311 ?
    H25 .007 .999 .209 ?
    H26 -.028 .766 .118 ?
    H32 .244 .352 -.162 ?
    H33 .525 .126 -.154 ?
    H34 .333 .400 -.188 ?
    H35 .532 -.028 -.104 ?
    H36 .392 -.103 -.039 ?
    H42 .240 -.215 -.156 ?
    H43 .082 -.457 -.180 ?