Metal-Organic Frameworks with Direct Transition Metal-Sulfonate Interactions and Charge-Assisted Hydrogen Bonds
Tori Z. Forbes; Slavi C. Sevov; Inorganic Chemistry 48 (2009) 6873–6878; doi:10.1021/ic9007922

data_4302761
_publ_contact_author_address
;Department of Chemistry
University of Notre Dame
Notre Dame, IN 46556
;
_publ_contact_author_email       ssevov@nd.edu
_publ_contact_author_name        'Slavi C. Sevov'
_publ_section_title
;
Metal-Organic Frameworks with Direct Transition Metal-Sulfonate
Interactions and Charge-Assisted Hydrogen Bonds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6873
_journal_page_last               6878
_journal_paper_doi               10.1021/ic9007922
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C22 H22 Co N8 O6 S2'
_chemical_formula_sum            'C22 H22 Co N8 O6 S2'
_chemical_formula_weight         617.43
_chemical_name_common            (Co(Im)4)15NDS
_chemical_name_systematic
; 
cobalt tetraimidazole 1,5-napthalenedisulfonate 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 100.521(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7292(3)
_cell_length_b                   16.9366(5)
_cell_length_c                   15.4101(5)
_cell_measurement_reflns_used    86
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      58
_cell_measurement_theta_min      2.5
_cell_volume                     2496.58(13)
_computing_cell_refinement       'APEX II (Bruker, 2007)'
_computing_data_collection       'APEX II (Bruker, 2007)'
_computing_data_reduction        'APEX II (Bruker, 2007)'
_computing_molecular_graphics    'Crystalmaker 1.3.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 'not measured'
_diffrn_measured_fraction_theta_full 0.702
_diffrn_measured_fraction_theta_max 0.702
_diffrn_measurement_device_type  'Bruker APEX II Diffractometer'
_diffrn_measurement_method       \w
_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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10817
_diffrn_reflns_theta_full        29.12
_diffrn_reflns_theta_max         29.12
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        'not measured'
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_number         'not measured'
_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_T_max  0.778
_exptl_absorpt_correction_T_min  0.564
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'SADABS correction'
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocky
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.720
_exptl_crystal_size_mid          0.630
_exptl_crystal_size_min          0.540
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.003(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         4265
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0231
_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/[\s^2^(Fo^2^)+(0.0268P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0569
_reflns_number_gt                4188
_reflns_number_total             4265
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9007922_si_002_6.cif
_cod_data_source_block           compound5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4302761