Synthesis, Structure, and Magnetic Properties of a New Eight-Connected Metal-Organic Framework (MOF) based on Co4 Clusters
Debajit Sarma; Partha Mahata; Srinivasan Natarajan; Pierre Panissod; Guillaume Rogez; Marc Drillon; Inorganic Chemistry 51 (2012) 4495–4501; doi:10.1021/ic2020989

data_4328877
_publ_section_title
;
 Synthesis, Structure, and Magnetic Properties of a New Eight-Connected
 Metal-Organic Framework (MOF) based on Co4 Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4495
_journal_page_last               4501
_journal_paper_doi               10.1021/ic2020989
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C46 H28 Co4 N6 O15'
_chemical_formula_sum            'C46 H28 Co4 N6 O15'
_chemical_formula_weight         1140.46
_chemical_name_common            Co-Oxybisbenzoate
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 91.123(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.5598(19)
_cell_length_b                   14.0774(9)
_cell_length_c                   10.7417(6)
_cell_measurement_reflns_used    8139
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.61
_cell_volume                     4317.8(5)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'Ortep-3 for Windows (Farrugia, 1999) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker Smart CCD area detector'
_diffrn_measurement_method       '\f and \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  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            30671
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    1.593
_exptl_absorpt_correction_T_max  0.9390
_exptl_absorpt_correction_T_min  0.8319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_description       rod
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.406
_refine_diff_density_min         -1.455
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         8189
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0805
_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^)+(0.0194P)^2^+78.8761P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1743
_refine_ls_wR_factor_ref         0.1767
_reflns_number_gt                7293
_reflns_number_total             8189
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2020989_si_002.cif
_cod_data_source_block           CompoundI
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4328877