A novel helical double-layered cobalt(II)-organic framework with tetranuclear [Co4(mu3-OH)2] clusters linked by an unsymmetrical pyridylbenzoate ligand.
Luo, Junhua; Zhao, Yusheng; Xu, Hongwu; Kinnibrugh, Tiffany L.; Yang, Dali; Timofeeva, Tatiana V.; Daemen, Luke L.; Zhang, Jianzhong; Bao, Wei; Thompson, Joe D.; Currier, Robert P.; Inorganic chemistry 46 (2007) 9021–9023; doi:10.1021/ic701003z

data_4338961
_publ_section_title
;
 A novel helical double-layered cobalt(II)-organic framework with
 tetranuclear [Co4(mu3-OH)2] clusters linked by an unsymmetrical
 pyridylbenzoate ligand.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9021
_journal_page_last               9023
_journal_paper_doi               10.1021/ic701003z
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C36 H25 Co2 N3 O7'
_chemical_formula_weight         729.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 98.902(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.729(3)
_cell_length_b                   13.314(3)
_cell_length_c                   19.666(4)
_cell_measurement_temperature    273(2)
_cell_volume                     3034.0(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            47043
_diffrn_reflns_theta_full        30.72
_diffrn_reflns_theta_max         30.72
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    1.152
_exptl_absorpt_correction_T_max  0.8024
_exptl_absorpt_correction_T_min  0.5752
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.954
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         9301
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0265
_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^)+(0.0400P)^2^+0.6500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0710
_reflns_number_gt                8173
_reflns_number_total             9301
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701003z-file001.cif
_cod_data_source_block           luo47a
_cod_original_cell_volume        3034.2(11)
_cod_database_code               4338961