Tetraaquadiazidocobalt(II) 4,4'-dicarboxylato-1,1'-ethylenedipyridinium dihydrate
Wang, Kun; Wang, Yan-Qin; Zhang, Jian-Yong; Gao, En-Qing; Acta Crystallographica Section E 65 (2009) m1682–; doi:10.1107/S1600536809049848

data_2224113
_publ_section_title
;
 Tetraaquadiazidocobalt(II)
 4,4'-dicarboxylato-1,1'-ethylenedipyridinium dihydrate
;
_journal_coeditor_code           BG2309
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1682
_journal_paper_doi               10.1107/S1600536809049848
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Co (N3)2 (H2 O)4], C14 H12 N2 O4, 2H2 O'
_chemical_formula_moiety         'C14 H12 N2 O4, Co H8 N6 O4, 2(H2 O) '
_chemical_formula_sum            'C14 H24 Co N8 O10'
_chemical_formula_weight         523.34
_chemical_name_systematic
;
Tetraaquadiazidocobalt(II) 4,4'-dicarboxylato-1,1'-ethylenedipyridinium
dihydrate
;
_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                71.402(3)
_cell_angle_beta                 85.568(2)
_cell_angle_gamma                69.752(2)
_cell_formula_units_Z            1
_cell_length_a                   7.1951(5)
_cell_length_b                   9.0354(7)
_cell_length_c                   9.0915(5)
_cell_measurement_reflns_used    7436
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.48
_cell_volume                     525.20(6)
_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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6498
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        2.5
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_T_max  0.9824
_exptl_absorpt_correction_T_min  0.9323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             271
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.346
_refine_ls_extinction_coef       0.072(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2029
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0273
_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^)+(0.0517P)^2^+0.2305P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                2016
_reflns_number_total             2029
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2309.cif
_cod_data_source_block           I
_cod_database_code               2224113
_cod_database_fobs_code          2224113