#------------------------------------------------------------------------------
#$Date: 2016-03-25 17:09:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180005 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/99/7029977.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_7029977
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 H28 Br2 Cd N2 O8'
_chemical_formula_sum            'C26 H28 Br2 Cd N2 O8'
_chemical_formula_weight         768.72
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 113.300(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.368(2)
_cell_length_b                   9.5792(11)
_cell_length_c                   19.184(3)
_cell_measurement_reflns_used    2630
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4333
_cell_measurement_theta_min      2.0999
_cell_volume                     2762.6(6)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku SCXmini'
_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  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21087
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        <1.0
_exptl_absorpt_coefficient_mu    3.735
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.788
_refine_diff_density_min         -1.000
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         6325
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0600P)²+1.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1217
_reflns_number_gt                5089
_reflns_number_total             6325
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31552a.txt
_cod_data_source_block           2
_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_sg_symbol_H-M      P2(1)/n
_cod_database_code               7029977
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.308946(16) 0.27439(3) 0.531080(16) 0.03676(11) Uani 1 1 d .
Br1 Br 0.23244(3) 0.10478(5) 0.59600(3) 0.05339(14) Uani 1 1 d .
Br2 Br 0.38786(3) 0.10953(5) 0.46940(2) 0.04474(13) Uani 1 1 d .
O1 O 0.19981(18) 0.4447(4) 0.4923(2) 0.0583(9) Uani 1 1 d .
O2 O 0.1663(2) 0.2712(4) 0.4105(2) 0.0655(10) Uani 1 1 d .
O3 O -1.0709(2) 0.1730(4) 0.14886(19) 0.0564(8) Uani 1 1 d .
O4 O -1.07985(18) 0.0410(3) 0.05261(17) 0.0504(8) Uani 1 1 d .
N1 N -0.28447(18) 0.4830(3) 0.28868(18) 0.0338(7) Uani 1 1 d .
N2 N -0.60987(18) 0.0051(3) 0.28756(17) 0.0314(6) Uani 1 1 d .
C1 C 0.1456(3) 0.3808(5) 0.4352(3) 0.0439(10) Uani 1 1 d .
C2 C 0.0524(2) 0.4370(4) 0.3958(2) 0.0377(8) Uani 1 1 d .
C3 C 0.0244(2) 0.5519(4) 0.4253(2) 0.0409(9) Uani 1 1 d .
H3 H 0.0641 0.5972 0.4682 0.049 Uiso 1 1 calc R
C4 C -0.0072(2) 0.3731(4) 0.3307(2) 0.0423(9) Uani 1 1 d .
H4 H 0.0114 0.2971 0.3105 0.051 Uiso 1 1 calc R
C5 C -0.0629(2) 0.5987(4) 0.3905(2) 0.0386(9) Uani 1 1 d .
H5 H -0.0817 0.6744 0.4106 0.046 Uiso 1 1 calc R
C6 C -0.0933(3) 0.4201(4) 0.2955(2) 0.0419(9) Uani 1 1 d .
H6 H -0.1323 0.3767 0.2516 0.050 Uiso 1 1 calc R
C7 C -0.1219(2) 0.5330(4) 0.3260(2) 0.0333(8) Uani 1 1 d .
C8 C -0.2166(2) 0.5866(4) 0.2866(3) 0.0417(9) Uani 1 1 d .
H8A H -0.2228 0.6723 0.3110 0.050 Uiso 1 1 calc R
H8B H -0.2280 0.6082 0.2342 0.050 Uiso 1 1 calc R
C9 C -0.2701(3) 0.4049(5) 0.3497(2) 0.0438(10) Uani 1 1 d .
H9 H -0.2169 0.4144 0.3919 0.053 Uiso 1 1 calc R
C10 C -0.3621(2) 0.4750(4) 0.2276(2) 0.0378(8) Uani 1 1 d .
H10 H -0.3720 0.5319 0.1858 0.045 Uiso 1 1 calc R
C11 C -0.3323(2) 0.3105(5) 0.3517(2) 0.0431(9) Uani 1 1 d .
H11 H -0.3207 0.2560 0.3947 0.052 Uiso 1 1 calc R
C12 C -0.4264(2) 0.3835(4) 0.2271(2) 0.0379(9) Uani 1 1 d .
H12 H -0.4800 0.3791 0.1849 0.045 Uiso 1 1 calc R
C13 C -0.4129(2) 0.2967(4) 0.2889(2) 0.0328(8) Uani 1 1 d .
C14 C -0.4817(2) 0.1940(4) 0.2888(2) 0.0327(8) Uani 1 1 d .
C15 C -0.4617(2) 0.0882(4) 0.3425(2) 0.0413(9) Uani 1 1 d .
H15 H -0.4041 0.0794 0.3793 0.050 Uiso 1 1 calc R
C16 C -0.5678(2) 0.2001(4) 0.2333(2) 0.0361(8) Uani 1 1 d .
H16 H -0.5831 0.2675 0.1953 0.043 Uiso 1 1 calc R
C17 C -0.5268(2) -0.0034(4) 0.3415(2) 0.0387(9) Uani 1 1 d .
H17 H -0.5133 -0.0722 0.3785 0.046 Uiso 1 1 calc R
C18 C -0.6301(2) 0.1052(4) 0.2350(2) 0.0380(9) Uani 1 1 d .
H18 H -0.6880 0.1110 0.1986 0.046 Uiso 1 1 calc R
C19 C -0.6764(2) -0.1014(4) 0.2895(3) 0.0405(9) Uani 1 1 d .
H19A H -0.6659 -0.1883 0.2685 0.049 Uiso 1 1 calc R
H19B H -0.6672 -0.1185 0.3419 0.049 Uiso 1 1 calc R
C20 C -0.7712(2) -0.0580(4) 0.2462(2) 0.0342(8) Uani 1 1 d .
C21 C -0.8158(2) -0.0957(4) 0.1708(2) 0.0402(9) Uani 1 1 d .
H21 H -0.7875 -0.1515 0.1475 0.048 Uiso 1 1 calc R
C22 C -0.8156(2) 0.0200(4) 0.2816(2) 0.0363(8) Uani 1 1 d .
H22 H -0.7869 0.0435 0.3326 0.044 Uiso 1 1 calc R
C23 C -0.9027(2) -0.0508(4) 0.1296(2) 0.0403(9) Uani 1 1 d .
H23 H -0.9316 -0.0744 0.0787 0.048 Uiso 1 1 calc R
C24 C -0.9026(2) 0.0626(4) 0.2407(2) 0.0362(8) Uani 1 1 d .
H24 H -0.9320 0.1143 0.2648 0.043 Uiso 1 1 calc R
C25 C -0.9462(2) 0.0292(4) 0.1649(2) 0.0329(8) Uani 1 1 d .
C26 C -1.0388(2) 0.0847(4) 0.1194(2) 0.0406(9) Uani 1 1 d .
O1W O -0.0936(9) 0.1821(11) 0.4282(6) 0.128(5) Uani 0.690(19) 1 d PU
O2W O -0.4064(3) 0.2704(4) 0.5123(3) 0.1067(19) Uani 1 1 d .
H2A H -0.4547 0.2327 0.5023 0.160 Uiso 1 1 d R
H2B H -0.4055 0.3479 0.4944 0.160 Uiso 1 1 d R
O3W O -0.2276(3) 0.2802(5) 0.5587(3) 0.1058(17) Uani 1 1 d .
H3A H -0.2743 0.2930 0.5641 0.159 Uiso 1 1 d R
H3B H -0.2296 0.2140 0.5310 0.159 Uiso 1 1 d R
O4W O -0.1087(6) 0.0760(12) 0.5715(5) 0.094(3) Uani 0.690(19) 1 d PU
O1WB O -0.026(2) 0.116(3) 0.4538(14) 0.137(10) Uani 0.310(19) 1 d PU
O4WB O -0.089(2) 0.002(4) 0.5792(16) 0.138(10) Uani 0.310(19) 1 d PU
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 O3 113.40(12) . 4_766
O1 Cd1 O4 88.45(11) . 4_766
O3 Cd1 O4 53.87(11) 4_766 4_766
O1 Cd1 O2 53.48(11) . .
O3 Cd1 O2 166.87(12) 4_766 .
O4 Cd1 O2 120.84(12) 4_766 .
O1 Cd1 Br2 137.79(9) . .
O3 Cd1 Br2 100.78(9) 4_766 .
O4 Cd1 Br2 92.60(8) 4_766 .
O2 Cd1 Br2 91.22(8) . .
O1 Cd1 Br1 97.77(9) . .
O3 Cd1 Br1 92.88(8) 4_766 .
O4 Cd1 Br1 145.26(8) 4_766 .
O2 Cd1 Br1 89.17(9) . .
Br2 Cd1 Br1 104.72(2) . .
O1 Cd1 C26 104.37(12) . 4_766
O3 Cd1 C26 26.84(12) 4_766 4_766
O4 Cd1 C26 27.26(12) 4_766 4_766
O2 Cd1 C26 147.61(13) . 4_766
Br2 Cd1 C26 94.95(8) . 4_766
Br1 Cd1 C26 119.60(10) . 4_766
C1 O1 Cd1 97.2(3) . .
C1 O2 Cd1 86.2(3) . .
C26 O3 Cd1 93.0(3) . 4_465
C26 O4 Cd1 89.6(2) . 4_465
C9 N1 C10 120.7(3) . .
C9 N1 C8 121.4(3) . .
C10 N1 C8 117.9(3) . .
C18 N2 C17 119.8(3) . .
C18 N2 C19 122.7(3) . .
C17 N2 C19 117.5(3) . .
O2 C1 O1 122.2(4) . .
O2 C1 C2 118.7(4) . .
O1 C1 C2 119.1(4) . .
C4 C2 C3 119.1(3) . .
C4 C2 C1 120.4(4) . .
C3 C2 C1 120.5(4) . .
C5 C3 C2 120.0(4) . .
C5 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C6 C4 C2 121.2(4) . .
C6 C4 H4 119.4 . .
C2 C4 H4 119.4 . .
C7 C5 C3 120.3(4) . .
C7 C5 H5 119.9 . .
C3 C5 H5 119.9 . .
C4 C6 C7 119.7(4) . .
C4 C6 H6 120.1 . .
C7 C6 H6 120.1 . .
C5 C7 C6 119.7(3) . .
C5 C7 C8 120.3(4) . .
C6 C7 C8 119.9(3) . .
N1 C8 C7 112.5(3) . .
N1 C8 H8A 109.1 . .
C7 C8 H8A 109.1 . .
N1 C8 H8B 109.1 . .
C7 C8 H8B 109.1 . .
H8A C8 H8B 107.8 . .
N1 C9 C11 121.4(4) . .
N1 C9 H9 119.3 . .
C11 C9 H9 119.3 . .
N1 C10 C12 120.1(4) . .
N1 C10 H10 119.9 . .
C12 C10 H10 119.9 . .
C9 C11 C13 119.7(4) . .
C9 C11 H11 120.1 . .
C13 C11 H11 120.1 . .
C10 C12 C13 121.0(3) . .
C10 C12 H12 119.5 . .
C13 C12 H12 119.5 . .
C12 C13 C11 117.0(3) . .
C12 C13 C14 121.8(3) . .
C11 C13 C14 121.2(4) . .
C15 C14 C16 117.9(3) . .
C15 C14 C13 121.5(3) . .
C16 C14 C13 120.5(4) . .
C17 C15 C14 120.0(3) . .
C17 C15 H15 120.0 . .
C14 C15 H15 120.0 . .
C18 C16 C14 119.3(4) . .
C18 C16 H16 120.3 . .
C14 C16 H16 120.3 . .
N2 C17 C15 121.0(4) . .
N2 C17 H17 119.5 . .
C15 C17 H17 119.5 . .
N2 C18 C16 121.8(3) . .
N2 C18 H18 119.1 . .
C16 C18 H18 119.1 . .
C20 C19 N2 113.6(3) . .
C20 C19 H19A 108.9 . .
N2 C19 H19A 108.9 . .
C20 C19 H19B 108.9 . .
N2 C19 H19B 108.9 . .
H19A C19 H19B 107.7 . .
C21 C20 C22 119.2(3) . .
C21 C20 C19 120.5(4) . .
C22 C20 C19 120.2(4) . .
C20 C21 C23 120.6(4) . .
C20 C21 H21 119.7 . .
C23 C21 H21 119.7 . .
C24 C22 C20 119.9(4) . .
C24 C22 H22 120.0 . .
C20 C22 H22 120.0 . .
C25 C23 C21 119.9(4) . .
C25 C23 H23 120.1 . .
C21 C23 H23 120.1 . .
C25 C24 C22 121.0(4) . .
C25 C24 H24 119.5 . .
C22 C24 H24 119.5 . .
C24 C25 C23 119.3(3) . .
C24 C25 C26 120.6(4) . .
C23 C25 C26 120.1(4) . .
O3 C26 O4 122.5(4) . .
O3 C26 C25 118.9(4) . .
O4 C26 C25 118.6(4) . .
O3 C26 Cd1 60.2(2) . 4_465
O4 C26 Cd1 63.1(2) . 4_465
C25 C26 Cd1 169.6(3) . 4_465
H2A O2W H2B 118.4 . .
H3A O3W H3B 113.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.314(3) .
Cd1 O3 2.390(3) 4_766
Cd1 O4 2.453(3) 4_766
Cd1 O2 2.556(3) .
Cd1 Br2 2.6022(5) .
Cd1 Br1 2.6443(6) .
Cd1 C26 2.751(4) 4_766
O1 C1 1.262(6) .
O2 C1 1.253(5) .
O3 C26 1.244(5) .
O3 Cd1 2.390(3) 4_465
O4 C26 1.260(5) .
O4 Cd1 2.453(3) 4_465
N1 C9 1.330(5) .
N1 C10 1.347(4) .
N1 C8 1.501(5) .
N2 C18 1.334(5) .
N2 C17 1.347(4) .
N2 C19 1.503(5) .
C1 C2 1.509(5) .
C2 C4 1.386(6) .
C2 C3 1.395(6) .
C3 C5 1.391(5) .
C3 H3 0.9300 .
C4 C6 1.376(5) .
C4 H4 0.9300 .
C5 C7 1.383(5) .
C5 H5 0.9300 .
C6 C7 1.396(5) .
C6 H6 0.9300 .
C7 C8 1.520(5) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C11 1.373(6) .
C9 H9 0.9300 .
C10 C12 1.367(5) .
C10 H10 0.9300 .
C11 C13 1.398(5) .
C11 H11 0.9300 .
C12 C13 1.392(5) .
C12 H12 0.9300 .
C13 C14 1.493(5) .
C14 C15 1.390(6) .
C14 C16 1.392(5) .
C15 C17 1.374(6) .
C15 H15 0.9300 .
C16 C18 1.377(5) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C20 1.500(5) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.385(6) .
C20 C22 1.392(5) .
C21 C23 1.395(5) .
C21 H21 0.9300 .
C22 C24 1.389(5) .
C22 H22 0.9300 .
C23 C25 1.390(5) .
C23 H23 0.9300 .
C24 C25 1.381(5) .
C24 H24 0.9300 .
C25 C26 1.514(5) .
C26 Cd1 2.751(4) 4_465
O1W O1WB 1.20(3) .
O2W H2A 0.8203 .
O2W H2B 0.8199 .
O3W H3A 0.8200 .
O3W H3B 0.8201 .
O4W O4WB 0.76(3) .
