Transition metal-directed assembly of diverse coordination polymers based on multifunctional ligand 2,4-dichloro-5-sulfamoylbenzoic acid
Zhao, Fangfang; Zhang, Guangju; Dong, Huan; Ji, Wenbin; Zhou, Lei; Li, Hao; Hu, Hailiang; Liu, Yang; Kang, Zhenhui; CrystEngComm 15 (2013) 8483–; doi:10.1039/c3ce41331d

data_7211158
_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         Cu6(C7H4O5NSCl)6(C10H8N2)5(H2O)7
_chemical_formula_sum            'C92 H78 Cl6 Cu6 N16 O37 S6'
_chemical_formula_weight         2785.92
_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                64.614(2)
_cell_angle_beta                 89.078(2)
_cell_angle_gamma                79.539(2)
_cell_formula_units_Z            1
_cell_length_a                   10.6420(11)
_cell_length_b                   16.0895(16)
_cell_length_c                   18.2984(19)
_cell_measurement_reflns_used    3376
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      2.57
_cell_volume                     2776.8(5)
_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 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0732
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16160
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    1.475
_exptl_absorpt_correction_T_max  0.6660
_exptl_absorpt_correction_T_min  0.6263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     807
_refine_ls_number_reflns         11065
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0454
_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/[\s^2^(Fo^2^)+(0.0480P)^2^+1.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1120
_reflns_number_gt                7902
_reflns_number_total             11065
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41331d.txt
_cod_data_source_block           4
_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               7211158