#------------------------------------------------------------------------------
#$Date: 2016-03-25 17:09:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180005 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/99/7029976.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_7029976
loop_
_publ_author_name
'Sun, Jian-Ke'
'Wang, Peng'
'Chen, Cheng'
'Zhou, Xue-Jun'
'Wu, Li-Ming'
'Zhang, Yong-Fan'
'Zhang, Jie'
_publ_section_title
;
 Charge-distribution-related regioisomerism of photoresponsive
 metal-organic polymeric chains.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13441
_journal_page_last               13446
_journal_paper_doi               10.1039/c2dt31552a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C26 H22 Br2 Cd N2 O5'
_chemical_formula_sum            'C26 H22 Br2 Cd N2 O5'
_chemical_formula_weight         714.68
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 121.379(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.058(8)
_cell_length_b                   8.910(3)
_cell_length_c                   16.588(7)
_cell_measurement_reflns_used    3480
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5476
_cell_measurement_theta_min      2.1415
_cell_volume                     2404.8(16)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1118
_diffrn_reflns_av_sigmaI/netI    0.1315
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9194
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        <1.0
_exptl_absorpt_coefficient_mu    4.274
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            'yellowish white'
_exptl_crystal_density_diffrn    1.974
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.2800
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.0800
_refine_diff_density_max         1.603
_refine_diff_density_min         -1.509
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2747
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1001P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1651
_refine_ls_wR_factor_ref         0.1807
_reflns_number_gt                1898
_reflns_number_total             2747
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31552a.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2404.8(17)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7029976
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.0000 0.34222(7) 0.2500 0.0365(3) Uani 1 2 d S
Br1 Br 0.04886(4) 0.52505(10) 0.16497(5) 0.0602(3) Uani 1 1 d D
O1 O -0.1221(2) 0.2430(5) 0.1176(3) 0.0335(9) Uani 1 1 d .
O1W O 0.029(3) 0.709(4) 0.012(2) 0.269(16) Uani 0.50 1 d PDU
O2 O -0.0051(2) 0.1305(5) 0.1551(3) 0.0415(10) Uani 1 1 d .
N1 N -0.1893(3) -0.0778(5) -0.1604(3) 0.0335(11) Uani 1 1 d .
C1 C -0.0812(4) 0.1496(7) 0.1035(4) 0.0355(14) Uani 1 1 d .
C2 C -0.1239(3) 0.0582(6) 0.0121(4) 0.0291(12) Uani 1 1 d .
C3 C -0.0833(3) -0.0561(8) -0.0025(4) 0.0384(14) Uani 1 1 d .
H3 H -0.0318 -0.0906 0.0479 0.046 Uiso 1 1 calc R
C4 C -0.2032(3) 0.0944(7) -0.0596(4) 0.0294(12) Uani 1 1 d .
H4 H -0.2349 0.1665 -0.0501 0.035 Uiso 1 1 calc R
C5 C -0.1172(3) -0.1199(7) -0.0899(4) 0.0361(13) Uani 1 1 d .
H5 H -0.0880 -0.1967 -0.0999 0.043 Uiso 1 1 calc R
C6 C -0.2343(4) 0.0222(6) -0.1451(4) 0.0327(12) Uani 1 1 d .
H6 H -0.2890 0.0433 -0.1945 0.039 Uiso 1 1 calc R
C7 C -0.2221(5) -0.1360(7) -0.2582(4) 0.0413(15) Uani 1 1 d .
H7A H -0.2760 -0.1843 -0.2807 0.050 Uiso 1 1 calc R
H7B H -0.1843 -0.2137 -0.2567 0.050 Uiso 1 1 calc R
C8 C -0.2325(4) -0.0127(7) -0.3280(4) 0.0335(13) Uani 1 1 d .
C9 C -0.3021(4) -0.0026(7) -0.4137(4) 0.0339(13) Uani 1 1 d .
H9 H -0.3470 -0.0662 -0.4273 0.041 Uiso 1 1 calc R
C10 C -0.1671(4) 0.0865(7) -0.3058(4) 0.0378(13) Uani 1 1 d .
H10 H -0.1180 0.0826 -0.2455 0.045 Uiso 1 1 calc R
C11 C -0.3107(3) 0.0972(7) -0.4829(4) 0.0310(12) Uani 1 1 d .
H11 H -0.3598 0.0976 -0.5432 0.037 Uiso 1 1 calc R
C12 C -0.1752(4) 0.1901(7) -0.3730(4) 0.0348(13) Uani 1 1 d .
H12 H -0.1314 0.2577 -0.3574 0.042 Uiso 1 1 calc R
C13 C -0.2465(3) 0.1976(6) -0.4633(4) 0.0278(12) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Cd1 O1 136.5(2) . 2
O1 Cd1 O2 54.86(14) . .
O1 Cd1 O2 89.98(14) 2 .
O1 Cd1 O2 89.98(14) . 2
O1 Cd1 O2 54.86(14) 2 2
O2 Cd1 O2 77.9(2) . 2
O1 Cd1 Br1 100.63(10) . .
O1 Cd1 Br1 106.00(10) 2 .
O2 Cd1 Br1 92.27(11) . .
O2 Cd1 Br1 157.86(10) 2 .
O1 Cd1 Br1 106.00(10) . 2
O1 Cd1 Br1 100.63(10) 2 2
O2 Cd1 Br1 157.86(10) . 2
O2 Cd1 Br1 92.27(11) 2 2
Br1 Cd1 Br1 103.21(5) . 2
O1 Cd1 C1 27.32(15) . .
O1 Cd1 C1 114.77(16) 2 .
O2 Cd1 C1 27.58(16) . .
O2 Cd1 C1 84.30(15) 2 .
Br1 Cd1 C1 96.20(11) . .
Br1 Cd1 C1 132.79(13) 2 .
O1 Cd1 C1 114.77(16) . 2
O1 Cd1 C1 27.32(15) 2 2
O2 Cd1 C1 84.30(15) . 2
O2 Cd1 C1 27.58(16) 2 2
Br1 Cd1 C1 132.79(13) . 2
Br1 Cd1 C1 96.20(11) 2 2
C1 Cd1 C1 101.3(2) . 2
C1 O1 Cd1 90.8(3) . .
C1 O2 Cd1 88.8(4) . .
C5 N1 C6 119.6(5) . .
C5 N1 C7 121.3(5) . .
C6 N1 C7 119.0(5) . .
O1 C1 O2 125.3(6) . .
O1 C1 C2 118.8(5) . .
O2 C1 C2 115.7(5) . .
O1 C1 Cd1 61.8(3) . .
O2 C1 Cd1 63.6(3) . .
C2 C1 Cd1 171.0(4) . .
C3 C2 C4 118.8(5) . .
C3 C2 C1 120.8(5) . .
C4 C2 C1 120.3(5) . .
C5 C3 C2 119.8(6) . .
C5 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C6 C4 C2 117.8(5) . .
C6 C4 H4 121.1 . .
C2 C4 H4 121.1 . .
N1 C5 C3 121.6(6) . .
N1 C5 H5 119.2 . .
C3 C5 H5 119.2 . .
N1 C6 C4 121.7(5) . .
N1 C6 H6 119.1 . .
C4 C6 H6 119.1 . .
N1 C7 C8 112.8(5) . .
N1 C7 H7A 109.0 . .
C8 C7 H7A 109.0 . .
N1 C7 H7B 109.0 . .
C8 C7 H7B 109.0 . .
H7A C7 H7B 107.8 . .
C9 C8 C10 118.9(6) . .
C9 C8 C7 120.8(5) . .
C10 C8 C7 120.2(6) . .
C8 C9 C11 122.7(5) . .
C8 C9 H9 118.7 . .
C11 C9 H9 118.7 . .
C12 C10 C8 119.4(6) . .
C12 C10 H10 120.3 . .
C8 C10 H10 120.3 . .
C9 C11 C13 119.9(5) . .
C9 C11 H11 120.0 . .
C13 C11 H11 120.0 . .
C10 C12 C13 121.8(5) . .
C10 C12 H12 119.1 . .
C13 C12 H12 119.1 . .
C12 C13 C11 117.2(5) . .
C12 C13 C13 121.9(6) . 7_454
C11 C13 C13 120.9(6) . 7_454
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.387(4) .
Cd1 O1 2.387(4) 2
Cd1 O2 2.426(4) .
Cd1 O2 2.426(4) 2
Cd1 Br1 2.6226(10) .
Cd1 Br1 2.6226(10) 2
Cd1 C1 2.708(6) .
Cd1 C1 2.707(6) 2
O1 C1 1.243(7) .
O2 C1 1.254(7) .
N1 C5 1.312(8) .
N1 C6 1.351(7) .
N1 C7 1.496(8) .
C1 C2 1.529(8) .
C2 C3 1.375(8) .
C2 C4 1.390(8) .
C3 C5 1.366(8) .
C3 H3 0.9500 .
C4 C6 1.378(8) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C8 1.533(8) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.351(8) .
C8 C10 1.411(8) .
C9 C11 1.392(8) .
C9 H9 0.9500 .
C10 C12 1.393(9) .
C10 H10 0.9500 .
C11 C13 1.411(8) .
C11 H11 0.9500 .
C12 C13 1.405(8) .
C12 H12 0.9500 .
C13 C13 1.485(11) 7_454
