Diazidobis(1,10-phenanthroline)cobalt(III) perchlorate
Xue-Yan Song; Xu-Da Wang; Yun-He Xu; Li-Cun Li; Acta Crystallographica Section E 61 (2005) m2649–m2650; doi:10.1107/S1600536805033544

data_2207412
_publ_section_title
;
 Diazidobis(1,10-phenanthroline)cobalt(III) perchlorate
;
_journal_coeditor_code           AC6190
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2649
_journal_page_last               m2650
_journal_paper_doi               10.1107/S1600536805033544
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Co (N3)2 (C12 H8 N2)2] Cl O4'
_chemical_formula_moiety         'C24 H16 Co N10 + , Cl O4 -'
_chemical_formula_sum            'C24 H16 Cl Co N10 O4'
_chemical_formula_weight         602.85
_chemical_name_systematic
;
Diazidobis(1,10-phenanthroline)cobalt(II) perchlorate
;
_space_group_IT_number           45
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2c'
_symmetry_space_group_name_H-M   'I b a 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.097(8)
_cell_length_b                   10.989(6)
_cell_length_c                   14.291(11)
_cell_measurement_reflns_used    933
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.47
_cell_measurement_theta_min      2.29
_cell_volume                     2371(3)
_computing_cell_refinement       'SMART-NT (Or SAINT-NT?)'
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        'SAINT-NT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL-NT (Bruker, 1998)'
_computing_publication_material  SHELXTL-NT
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5746
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.578
_refine_ls_abs_structure_details 'Flack (1983), with how many Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         1640
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0302P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1188
_reflns_number_gt                1317
_reflns_number_total             1640
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ac6190.cif
_cod_data_source_block           I
_cod_original_cell_volume        2371(2)
_cod_database_code               2207412
_cod_database_fobs_code          2207412