Construction of Three-Dimensional Cobalt(II)-Based Metal‒Organic Frameworks by Synergy between Rigid and Semirigid Ligands
Yang, Weiting; Guo, Min; Yi, Fei-Yan; Sun, Zhong-Ming; Crystal Growth & Design 12 (2012) 5529–; doi:10.1021/cg301094h

data_4506927
_publ_section_title
;
 Construction of Three-Dimensional Cobalt(II)-Based Metal--Organic
 Frameworks by Synergy between Rigid and Semirigid Ligands
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5529
_journal_paper_doi               10.1021/cg301094h
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C45 H34 Co2 N4 O12'
_chemical_formula_weight         940.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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            8
_cell_length_a                   20.131(2)
_cell_length_b                   24.767(3)
_cell_length_c                   26.928(3)
_cell_measurement_reflns_used    5886
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      42.830
_cell_measurement_theta_min      4.902
_cell_volume                     13426(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0933
_diffrn_reflns_av_sigmaI/netI    0.0861
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            71109
_diffrn_reflns_theta_full        26.08
_diffrn_reflns_theta_max         26.08
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    0.931
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3856
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         1.102
_refine_diff_density_min         -1.793
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         13270
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1473
_refine_ls_R_factor_gt           0.1002
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1805P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2857
_refine_ls_wR_factor_ref         0.3070
_reflns_number_gt                7308
_reflns_number_total             13270
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301094h_si_001.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      Pccn
_cod_database_code               4506927