Bis{bis(azido-κ<i>N</i>)bis[bis(pyridin-2-yl-κ<i>N</i>)amine]cobalt(III)} sulfate dihydrate
Setifi, Fatima; Knaust, Jacqueline M.; Setifi, Zouaoui; Touzani, Rachid; Acta Crystallographica Section E 72 (2016) 470–476; doi:10.1107/S2056989016003662

data_2241600
_publ_section_title
;
 Bis{bis(azido-\k<i>N</i>)bis[bis(pyridin-2-yl-\k<i>N</i>)amine]cobalt(III)}
 sulfate dihydrate
;
_journal_coeditor_code           ZL2656
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              470
_journal_page_last               476
_journal_paper_doi               10.1107/S2056989016003662
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Co (N3)2 (C10 H9 N3)2]2 S O4, 2H2 O1'
_chemical_formula_moiety         '2(C20 H18 Co N12 +), O4 S 2-, 2(H2 O1)'
_chemical_formula_sum            'C40 H40 Co2 N24 O6 S'
_chemical_formula_weight         1102.88
_chemical_name_systematic
;
Bis{bis(azido-\k<i>N</i>)bis[bis(pyridin-2-yl-\k<i>N</i>)amine]cobalt(III)}
sulfate dihydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 90.7530(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.9014(4)
_cell_length_b                   8.7044(2)
_cell_length_c                   27.1181(5)
_cell_measurement_reflns_used    7924
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.60
_cell_measurement_theta_min      2.52
_cell_volume                     4697.26(17)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
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XSEED (Barbour, 2001)
;
_computing_publication_material
;
XSEED (Barbour, 2001)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0963
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            50250
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.075
_diffrn_reflns_theta_min         2.523
_exptl_absorpt_coefficient_mu    0.826
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_description       block
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
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_refine_diff_density_min         -0.524
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6893
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.901
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0412P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0939
_reflns_number_gt                3940
_reflns_number_total             6893
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl2656sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        4697.25(17)
_cod_database_code               2241600
_cod_database_fobs_code          2241600
_shelx_hkl_checksum              94178
_shelx_res_checksum              79148
_shelxl_version_number           2.014