Assembly of a Robust, Thermally Stable Porous Cobalt(II) Nicotinate Framework Based on a Dicobalt Carboxylate Unit
Yen-Hsiang Liu; Hui-Lien Tsai; Yi-Long Lu; Yuh-Sheng Wen; Ju-Chun Wang; Kuang-Lieh Lu; Inorganic Chemistry 40 (2001) 6426–6431; doi:10.1021/ic010528k

data_4320637
_publ_section_title
;
 Assembly of a Robust, Thermally Stable Porous Cobalt(II) Nicotinate
 Framework Based on a Dicobalt Carboxylate Unit
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6426
_journal_page_last               6431
_journal_paper_doi               10.1021/ic010528k
_journal_volume                  40
_journal_year                    2001
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C12 H8 Co1 O4'
_chemical_formula_structural     'C12 H8 CO1 O4'
_chemical_formula_sum            'C25 H22 Co2 N4 O10'
_chemical_formula_weight         656.33
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1
_audit_creation_date             2001-05-01T00:39:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                106.878(4)
_cell_angle_beta                 102.411(2)
_cell_angle_gamma                111.011(3)
_cell_formula_units_Z            2
_cell_length_a                   10.5407(2)
_cell_length_b                   11.8266(3)
_cell_length_c                   14.1122(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     1467.89(9)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_orient_matrix_type
;
   x-axis points to radiation source
   the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      0.13117E-1
_diffrn_orient_matrix_UB_12      0.62805E-1
_diffrn_orient_matrix_UB_13      -0.35783E-1
_diffrn_orient_matrix_UB_21      -0.107814
_diffrn_orient_matrix_UB_22      -0.33198E-1
_diffrn_orient_matrix_UB_23      -0.29043E-1
_diffrn_orient_matrix_UB_31      0.00649
_diffrn_orient_matrix_UB_32      0.68908E-1
_diffrn_orient_matrix_UB_33      0.64507E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.011
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5465
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.61
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.189
_exptl_absorpt_correction_T_max  0.7786
_exptl_absorpt_correction_T_min  0.6192
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
         Number of psi-scan sets used was   5
         Theta correction was applied.
         Weighted transmission curves were used.
         No Fourier smoothing was applied.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       0.0037(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         5155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0739P)^2^+1.8118P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1145
_reflns_number_gt                4268
_reflns_number_total             5155
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010528k_1.cif
_cod_data_source_block           conico1
_cod_original_cell_volume        1467.89(5)
_cod_database_code               4320637