3,6-Connected Metal‒Organic Frameworks Based on Triscarboxylate as a 3-Connected Organic Node and a Linear Trinuclear Co3(COO)6Secondary Building Unit as a 6-Connected Node
Kim, Dongwook; Song, Xiaokai; Yoon, Jung Hee; Lah, Myoung Soo; Crystal Growth & Design 12 (2012) 4186–; doi:10.1021/cg300686n

data_4506550
_publ_section_title
;
 3,6-Connected Metal--Organic Frameworks Based on Triscarboxylate as a
 3-Connected Organic Node and a Linear Trinuclear Co3(COO)6Secondary
 Building Unit as a 6-Connected Node
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4186
_journal_paper_doi               10.1021/cg300686n
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C62 H48 Co3 N2 O14'
_chemical_formula_weight         1221.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           154
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   25.472(4)
_cell_length_b                   25.472(4)
_cell_length_c                   13.143(3)
_cell_measurement_reflns_used    8672
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.17
_cell_volume                     7385(2)
_computing_cell_refinement       'Rigaku Rapid Auto'
_computing_data_collection       'Rigaku Rapid Auto'
_computing_data_reduction        'Rigaku Rapid Auto'
_computing_molecular_graphics    'Diamond 3.1e,ORTEP3'
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'imaging plate'
_diffrn_measurement_method       'omega 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  0.0990
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            84810
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    0.539
_exptl_absorpt_correction_T_max  0.7523
_exptl_absorpt_correction_T_min  0.5836
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Rigaku Rapid Auto'
_exptl_crystal_colour            'deep purple'
_exptl_crystal_density_diffrn    0.824
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1881
_exptl_crystal_size_max          1.12
_exptl_crystal_size_mid          0.84
_exptl_crystal_size_min          0.56
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.48(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         8672
_refine_ls_number_restraints     88
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0800
_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^)+(0.1818P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2238
_refine_ls_wR_factor_ref         0.2319
_reflns_number_gt                7237
_reflns_number_total             8672
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300686n_si_003.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
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      P3(2)21
_cod_database_code               4506550