Corner Sharing Tetrahedral Network in Co3(HAT)[N(CN)2]6(OH2)2 (HAT = 1,4,5,8,9,12-Hexaazatriphenylene)
Shireen R. Marshall; Arnold L. Rheingold; Louise N. Dawe; William W. Shum; Chitoshi Kitamura; Joel S. Miller; Inorganic Chemistry 41 (2002) 3599–3601; doi:10.1021/ic020176x

data_4318212
_publ_section_title
;
 Corner Sharing Tetrahedral Network in Co3(HAT)[N(CN)2]6(OH2)2 (HAT =
 1,4,5,8,9,12-Hexaazatriphenylene)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3599
_journal_page_last               3601
_journal_paper_doi               10.1021/ic020176x
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C24 H6 Co2 N24 O5'
_chemical_formula_weight         828.39
_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                 114.100(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.655(3)
_cell_length_b                   15.189(3)
_cell_length_c                   22.367(4)
_cell_measurement_temperature    173(2)
_cell_volume                     4234.7(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0776
_diffrn_reflns_av_sigmaI/netI    0.1032
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17936
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_T_max  0.9670
_exptl_absorpt_correction_T_min  0.9204
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.334
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.242
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5839
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.242
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.0823
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1800
_refine_ls_wR_factor_ref         0.1878
_reflns_number_gt                3217
_reflns_number_total             5839
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020176x.cif
_cod_data_source_block           JSMiller_Co3(mu3-HAT)[N(CN)2]6(OH2)2
_cod_original_cell_volume        4234.5(14)
_cod_database_code               4318212