Two porous Co(ii) bithiophenedicarboxylate metal‒organic frameworks: from a self-interpenetrating framework to a two-fold interpenetrating α-Po topological network
Zhang, Shuang; Sun, Ning-Xi; Li, Li; Han, Zheng-Bo; Zheng, Yan-Zhen; RSC Advances 4 (2014) 5740–; doi:10.1039/c3ra44559c

data_7239293
_publ_section_title
;
 Two porous Co(ii) bithiophenedicarboxylate metal--organic frameworks:
 from a self-interpenetrating framework to a two-fold interpenetrating
 \a-Po topological network
;
_journal_issue                   11
_journal_name_full               'RSC Advances'
_journal_page_first              5740
_journal_paper_doi               10.1039/c3ra44559c
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         'C44 H28 Co2 N4 O8 S4'
_chemical_formula_sum            'C44 H66 Co2 N4 O27 S4'
_chemical_formula_weight         1329.14
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 102.550(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.584(2)
_cell_length_b                   16.6520(10)
_cell_length_c                   18.176(2)
_cell_measurement_temperature    153(2)
_cell_volume                     6376.7(10)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\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  0.0769
_diffrn_reflns_av_sigmaI/netI    0.1088
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12231
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  0.8685
_exptl_absorpt_correction_T_min  0.8409
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_platon_squeeze_details
;

19 disordered lattice water molecules have been removed 

from the asymmetric unit by the SQUEEZE process.

;
_refine_diff_density_max         1.153
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.10(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         7520
_refine_ls_number_restraints     992
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1401
_refine_ls_R_factor_gt           0.0863
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1171P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2128
_refine_ls_wR_factor_ref         0.2424
_reflns_number_gt                3749
_reflns_number_total             7520
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra44559c.txt
_cod_data_source_block           2
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7239293