Bis(μ-4-amino-<i>N</i>-oxidobenzamide)bis[(4-amino-<i>N</i>-oxidobenzamide)aquacobalt] dihydrate
Ding, Xulong; Li, Li; IUCrData 1 (2016) x161640–; doi:10.1107/S2414314616016400

data_1544341
_publ_section_title
;
 Bis(\m-4-amino-<i>N</i>-oxidobenzamide)bis[(4-amino-<i>N</i>-oxidobenzamide)aquacobalt]
 dihydrate
;
_journal_coeditor_code           SJ4066
_journal_issue                   10
_journal_name_full               IUCrData
_journal_page_first              x161640
_journal_paper_doi               10.1107/S2414314616016400
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          '[Co2 (C7 H7 N2 O2)4 (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C28 H32 Co2 N8 O10, 2(H2 O)'
_chemical_formula_sum            'C28 H36 Co2 N8 O12'
_chemical_formula_weight         794.51
_chemical_name_systematic
'Bis(\m-4-amino-<i>N</i>-oxidobenzamide)bis[(4-amino-<i>N</i>-oxidobenzamide)aquacobalt] dihydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 93.2190(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.6382(7)
_cell_length_b                   7.6075(5)
_cell_length_c                   19.8693(13)
_cell_measurement_reflns_used    2780
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      2.86
_cell_volume                     1605.49(18)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2005)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2005)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10770
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.378
_diffrn_reflns_theta_min         2.053
_exptl_absorpt_coefficient_mu    1.110
_exptl_absorpt_correction_T_max  0.7843
_exptl_absorpt_correction_T_min  0.7463
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2005)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.484
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3984
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      3.732
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0398P)^2^+1.2061P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0859
_reflns_number_gt                3123
_reflns_number_total             3984
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4066sup1.cif
_cod_data_source_block           I
_cod_database_code               1544341
_cod_database_fobs_code          1544341
_shelx_estimated_absorpt_t_min   0.746
_shelx_estimated_absorpt_t_max   0.784
_shelx_hkl_checksum              67526
_shelx_res_checksum              25010