Alkaline cation directed structural diversity of cubic-cage-based cobalt(ii) metal‒organic frameworks: from pcu to bct net
Zou, Ji-Yong; Shi, Wei; Zhang, Jing-Ya; He, Yan-Fei; Gao, Hong-Ling; Cui, Jian-Zhong; Cheng, Peng; CrystEngComm 16 (2014) 7133–; doi:10.1039/C4CE00597J

data_7216234
_publ_section_title
;
 Alkaline cation directed structural diversity of cubic-cage-based
 cobalt(ii) metal--organic frameworks: from pcu to bct net
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              7133
_journal_paper_doi               10.1039/C4CE00597J
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C48 H4 Co8 K5 N36 O51'
_chemical_formula_weight         2567.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 110.501(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.9159(13)
_cell_length_b                   18.0006(12)
_cell_length_c                   28.5482(14)
_cell_measurement_reflns_used    5067
_cell_measurement_temperature    126.1(3)
_cell_measurement_theta_max      25.5140
_cell_measurement_theta_min      3.5040
_cell_volume                     13918.3(14)
_computing_cell_refinement       CRYSALISPRO
_computing_data_collection       CRYSALISPRO
_computing_data_reduction        CRYSALISPRO
_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      126.1(3)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_sigmaI/netI    0.1074
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            26298
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    1.157
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CRYSALISPRO
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5052
_platon_squeeze_details
;
;
_refine_diff_density_max         2.350
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         12247
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1219
_refine_ls_R_factor_gt           0.0785
_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^)+(0.1338P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2270
_refine_ls_wR_factor_ref         0.2515
_reflns_number_gt                6446
_reflns_number_total             12247
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00597j2.cif
_cod_data_source_block           p131128b1
_cod_depositor_comments
'Adding full bibliography for 7216232--7216234.cif.'
_cod_original_cell_volume        13918.3(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7216234