#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:38:21 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180442 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/11/7211155.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_7211155
loop_
_publ_author_name
'Zhao, Fangfang'
'Zhang, Guangju'
'Dong, Huan'
'Ji, Wenbin'
'Zhou, Lei'
'Li, Hao'
'Hu, Hailiang'
'Liu, Yang'
'Kang, Zhenhui'
_publ_section_title
;
 Transition metal-directed assembly of diverse coordination polymers based
 on multifunctional ligand 2,4-dichloro-5-sulfamoylbenzoic acid
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              8483
_journal_paper_doi               10.1039/c3ce41331d
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         CoO2(C7H4O4NSCl2)2(C10H8N2)
_chemical_formula_sum            'C24 H16 Cl4 Co N4 O10 S2'
_chemical_formula_weight         785.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                64.504(2)
_cell_angle_beta                 88.982(2)
_cell_angle_gamma                81.527(2)
_cell_formula_units_Z            1
_cell_length_a                   5.5406(6)
_cell_length_b                   11.4130(13)
_cell_length_c                   12.5086(15)
_cell_measurement_reflns_used    1239
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.280
_cell_measurement_theta_min      3.617
_cell_volume                     705.23(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4900
_diffrn_reflns_theta_full        28.22
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         3.61
_exptl_absorpt_coefficient_mu    1.202
_exptl_absorpt_correction_T_max  0.7951
_exptl_absorpt_correction_T_min  0.7144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             395
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         3398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0463P)²+0.3238P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.1006
_reflns_number_gt                2591
_reflns_number_total             3398
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41331d.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7211155
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Co1 Co 0.5000 0.5000 1.0000 0.00933(14) Uani 1 2 d S
S1 S 0.90526(13) 0.95997(7) 0.32741(7) 0.01545(17) Uani 1 1 d .
Cl1 Cl 1.08250(14) 0.39371(7) 0.74849(7) 0.02044(18) Uani 1 1 d .
Cl2 Cl 1.37726(13) 0.74662(8) 0.35196(7) 0.02098(18) Uani 1 1 d .
O1 O 0.7200(3) 0.54675(18) 0.84504(18) 0.0116(4) Uani 1 1 d .
O2 O 0.4416(4) 0.6928(2) 0.70682(19) 0.0168(4) Uani 1 1 d .
O3 O 0.8762(4) 0.9301(2) 0.2282(2) 0.0217(5) Uani 1 1 d .
O4 O 1.0919(4) 1.0354(2) 0.3264(2) 0.0237(5) Uani 1 1 d .
O5 O 0.8204(3) 0.41501(19) 1.10597(18) 0.0137(4) Uani 1 1 d .
N1 N 0.6526(5) 1.0304(3) 0.3518(3) 0.0200(6) Uani 1 1 d .
N2 N 0.4892(4) 0.3080(2) 1.0102(2) 0.0115(5) Uani 1 1 d .
C1 C 0.8331(5) 0.6476(3) 0.6428(3) 0.0124(6) Uani 1 1 d .
C2 C 1.0283(5) 0.5549(3) 0.6416(3) 0.0144(6) Uani 1 1 d .
C3 C 1.1899(5) 0.5869(3) 0.5509(3) 0.0154(6) Uani 1 1 d .
H5A H 1.3191 0.5241 0.5521 0.018 Uiso 1 1 calc R
C4 C 1.1596(5) 0.7116(3) 0.4587(3) 0.0147(6) Uani 1 1 d .
C5 C 0.9617(5) 0.8053(3) 0.4540(3) 0.0137(6) Uani 1 1 d .
C6 C 0.8045(5) 0.7718(3) 0.5462(3) 0.0137(6) Uani 1 1 d .
H2 H 0.6742 0.8345 0.5438 0.016 Uiso 1 1 calc R
C7 C 0.6506(5) 0.6264(3) 0.7392(3) 0.0114(5) Uani 1 1 d .
C8 C 0.6707(5) 0.2593(3) 0.9616(3) 0.0153(6) Uani 1 1 d .
H8 H 0.7970 0.3078 0.9310 0.018 Uiso 1 1 calc R
C9 C 0.6814(5) 0.1410(3) 0.9545(3) 0.0156(6) Uani 1 1 d .
H9 H 0.8102 0.1126 0.9184 0.019 Uiso 1 1 calc R
C10 C 0.4968(5) 0.0642(3) 1.0020(3) 0.0106(5) Uani 1 1 d .
C11 C 0.3112(5) 0.1146(3) 1.0536(3) 0.0173(6) Uani 1 1 d .
H7 H 0.1849 0.0671 1.0871 0.021 Uiso 1 1 calc R
C12 C 0.3124(5) 0.2347(3) 1.0558(3) 0.0163(6) Uani 1 1 d .
H12 H 0.1846 0.2660 1.0904 0.020 Uiso 1 1 calc R
H1A H 0.520(7) 1.020(4) 0.328(4) 0.028(11) Uiso 1 1 d .
H1B H 0.651(6) 1.109(4) 0.343(3) 0.021(10) Uiso 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'
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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
O5 Co1 O5 180.000(1) 2_667 .
O5 Co1 N2 85.87(8) 2_667 2_667
O5 Co1 N2 94.13(8) . 2_667
O5 Co1 N2 94.13(8) 2_667 .
O5 Co1 N2 85.87(8) . .
N2 Co1 N2 180.000(1) 2_667 .
O5 Co1 O1 91.56(8) 2_667 .
O5 Co1 O1 88.44(8) . .
N2 Co1 O1 89.70(8) 2_667 .
N2 Co1 O1 90.30(8) . .
O5 Co1 O1 88.44(8) 2_667 2_667
O5 Co1 O1 91.56(8) . 2_667
N2 Co1 O1 90.30(8) 2_667 2_667
N2 Co1 O1 89.70(8) . 2_667
O1 Co1 O1 180.000(1) . 2_667
O4 S1 O3 118.87(14) . .
O4 S1 N1 107.71(15) . .
O3 S1 N1 110.84(15) . .
O4 S1 C5 108.71(14) . .
O3 S1 C5 105.60(14) . .
N1 S1 C5 104.10(14) . .
C7 O1 Co1 126.39(18) . .
C12 N2 C8 116.8(2) . .
C12 N2 Co1 126.2(2) . .
C8 N2 Co1 116.97(18) . .
C6 C1 C2 116.8(3) . .
C6 C1 C7 117.0(2) . .
C2 C1 C7 126.2(3) . .
C3 C2 C1 121.3(3) . .
C3 C2 Cl1 115.2(2) . .
C1 C2 Cl1 123.5(2) . .
C4 C3 C2 120.2(3) . .
C3 C4 C5 120.3(3) . .
C3 C4 Cl2 117.6(2) . .
C5 C4 Cl2 122.1(2) . .
C6 C5 C4 118.5(3) . .
C6 C5 S1 121.3(2) . .
C4 C5 S1 120.1(2) . .
C5 C6 C1 122.9(3) . .
O2 C7 O1 125.0(3) . .
O2 C7 C1 116.3(2) . .
O1 C7 C1 118.7(2) . .
N2 C8 C9 123.8(3) . .
C8 C9 C10 119.5(3) . .
C11 C10 C9 116.3(3) . .
C11 C10 C10 122.4(3) . 2_657
C9 C10 C10 121.3(3) . 2_657
C12 C11 C10 120.6(3) . .
N2 C12 C11 123.0(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O5 2.0779(19) 2_667
Co1 O5 2.0779(19) .
Co1 N2 2.150(2) 2_667
Co1 N2 2.150(2) .
Co1 O1 2.178(2) .
Co1 O1 2.178(2) 2_667
S1 O4 1.436(2) .
S1 O3 1.439(2) .
S1 N1 1.601(3) .
S1 C5 1.781(3) .
Cl1 C2 1.731(3) .
Cl2 C4 1.739(3) .
O1 C7 1.267(3) .
O2 C7 1.255(3) .
N2 C12 1.340(4) .
N2 C8 1.339(4) .
C1 C6 1.400(4) .
C1 C2 1.401(4) .
C1 C7 1.521(4) .
C2 C3 1.389(4) .
C3 C4 1.381(4) .
C4 C5 1.397(4) .
C5 C6 1.384(4) .
C8 C9 1.384(4) .
C9 C10 1.400(4) .
C10 C11 1.388(4) .
C10 C10 1.484(5) 2_657
C11 C12 1.384(4) .
