Mohammad Abul Haj; Miguel Quirós; Juan M. Salas; René Faure; Personal communication to COD  (2011) –; doi:

data_3500008
_journal_name_full               'Personal communication to COD'
_journal_year                    2011
_chemical_compound_source        'Local laboratory'
_chemical_formula_sum            'C10 H18 Co N8 O8'
_chemical_formula_weight         874.47
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source
'D.Waasmaier&A.Kirfel,Acta Cryst.1995,A51, 416-431'
_cell_angle_alpha                90.0
_cell_angle_beta                 102.17(1)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   7.342(1)
_cell_length_b                   10.922(2)
_cell_length_c                   11.245(2)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    295
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     881.5(3)
_computing_data_collection       KappaCCD
_computing_data_reduction        maXus
_computing_molecular_graphics    'XP in SHELXTL-PLUS'
_computing_publication_material  maXus
_computing_structure_refinement  maXus
_computing_structure_solution    maXus
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       KappaCCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.01000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.01000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.01000
_diffrn_radiation_type           xray
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2027
_diffrn_reflns_theta_max         26.79
_diffrn_reflns_theta_min         0.0
_exptl_absorpt_coefficient_mu    10.329
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.65
_exptl_crystal_density_meas      ?
_exptl_crystal_description       flat
_exptl_crystal_F_000             450
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.73
_refine_diff_density_min         -0.59
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   2.807
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         688
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.066
_refine_ls_shift/esd_max         0.0766
_refine_ls_shift/esd_mean        0.0660
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'Count statistics'
_refine_ls_wR_factor_obs         0.081
_reflns_number_observed          688
_reflns_number_total             2021
_reflns_observed_criterion       refl_observed_if_I_>_4.00_sigma(I)
_cod_data_source_file            co5tpo.cif
_cod_data_source_block           maxus
_cod_original_sg_symbol_H-M      'P 21          '
_cod_original_formula_sum        'C10 H18 Co O8 N8'
_cod_database_code               3500008
_cod_database_fobs_code          3500008