Nanoporous Cobalt(II) MOF Exhibiting Four Magnetic Ground States and Changes in Gas Sorption upon Post-Synthetic Modification.
Zeng, Ming-Hua; Yin, Zheng; Tan, Yan-Xi; Zhang, Wei-Xiong; He, Yan-Ping; Kurmoo, Mohamedally; Journal of the American Chemical Society 136 (2014) 4680–4688; doi:10.1021/ja500191r

data_4121525
_publ_section_title
;
 Nanoporous Cobalt(II) MOF Exhibiting Four Magnetic Ground States and
 Changes in Gas Sorption upon Post-Synthetic Modification.
;
_journal_issue                   12
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4680
_journal_page_last               4688
_journal_paper_doi               10.1021/ja500191r
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         Co3,(C12H8NO2)2,(C3H4O3)2,(C6H6)2
_chemical_formula_sum            'C42 H36 Co3 N2 O10'
_chemical_formula_weight         905.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           116
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 -2c'
_symmetry_space_group_name_H-M   'P -4 c 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.5310(9)
_cell_length_b                   17.5310(9)
_cell_length_c                   15.0883(15)
_cell_measurement_temperature    173(2)
_cell_volume                     4637.2(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart Apex II'
_diffrn_measurement_method       '\w scan'
_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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18956
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    1.113
_exptl_absorpt_correction_T_max  0.7640
_exptl_absorpt_correction_T_min  0.5160
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
semi-empirical absorption based on psi-scan (North, et al.1968) 
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1852
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
;
_refine_diff_density_max         0.844
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.155
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         5025
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1037P)^2^+0.6851P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1451
_refine_ls_wR_factor_ref         0.1483
_reflns_number_gt                4661
_reflns_number_total             5025
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja500191r_si_002.cif
_cod_data_source_block           1.2Benzene
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/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      P-4c2
_cod_database_code               4121525