Tetraaquadiazidocobalt(II) 3,3'-dicarboxylato-1,1'-ethylenedipyridinium
Wen, Yan-Qing; Tian, Chun-Yan; Gao, En-Qing; Acta Crystallographica Section E 66 (2010) m1566–m1567; doi:10.1107/S1600536810046143

data_2228450
_publ_section_title
;
 Tetraaquadiazidocobalt(II)
 3,3'-dicarboxylato-1,1'-ethylenedipyridinium
;
_journal_coeditor_code           KP2284
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1566
_journal_page_last               m1567
_journal_paper_doi               10.1107/S1600536810046143
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Co (N3)2 (H2 O)4], C14 H12 N2 O4'
_chemical_formula_moiety         'C14 H12 N2 O4, Co H8 N6 O4'
_chemical_formula_sum            'C14 H20 Co N8 O8'
_chemical_formula_weight         487.31
_chemical_name_systematic
;
Tetraaquadiazidocobalt(II) 3,3'-dicarboxylato-1,1'-ethylenedipyridinium
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                95.463(2)
_cell_angle_beta                 90.586(2)
_cell_angle_gamma                95.011(2)
_cell_formula_units_Z            1
_cell_length_a                   7.4309(6)
_cell_length_b                   7.7507(7)
_cell_length_c                   8.5582(7)
_cell_measurement_reflns_used    15377
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.395
_cell_volume                     488.71(7)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0153
_diffrn_reflns_av_sigmaI/netI    0.0140
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6091
_diffrn_reflns_theta_full        26.10
_diffrn_reflns_theta_max         26.10
_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        2.5
_exptl_absorpt_coefficient_mu    0.941
_exptl_absorpt_correction_T_max  0.8717
_exptl_absorpt_correction_T_min  0.7987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             251
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1907
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0236
_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^)+(0.0411P)^2^+0.2239P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0737
_reflns_number_gt                1889
_reflns_number_total             1907
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            kp2284.cif
_cod_data_source_block           I
_cod_database_code               2228450
_cod_database_fobs_code          2228450