Bis(2,2',2''-nitrilotriacetamide-κ^3^<i>O</i>,<i>N</i>,<i>O</i>')cobalt(II) dinitrate tetrahydrate
Ran, Jing-Wen; Pei, Jun; Acta Crystallographica Section E 69 (2013) m325–; doi:10.1107/S1600536813012968

data_2237883
_publ_section_title
;
 Bis(2,2',2''-nitrilotriacetamide-\k^3^<i>O</i>,<i>N</i>,<i>O</i>')cobalt(II)
 dinitrate tetrahydrate
;
_journal_coeditor_code           HY2611
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m325
_journal_paper_doi               10.1107/S1600536813012968
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Co (C6 H12 N4 O3)2] (N O3)2, 4H2 O'
_chemical_formula_moiety         'C12 H24 Co N8 O6 2+, 2(N O3 -), 4(H2 O)'
_chemical_formula_sum            'C12 H32 Co N10 O16'
_chemical_formula_weight         631.41
_chemical_name_systematic
;
Bis(2,2',2''-nitrilotriacetamide-\k^3^<i>O</i>,<i>N</i>,<i>O</i>')cobalt(II)
dinitrate tetrahydrate
;
_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                91.55(3)
_cell_angle_beta                 96.03(3)
_cell_angle_gamma                110.68(3)
_cell_formula_units_Z            1
_cell_length_a                   8.4910(17)
_cell_length_b                   9.1410(18)
_cell_length_c                   9.2580(19)
_cell_measurement_reflns_used    4804
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.38
_cell_volume                     667.0(3)
_computing_cell_refinement       'XSCANS (Siemens, 1994)'
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'XSCANS (Siemens, 1994)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -11
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_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
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_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_T_max  0.8381
_exptl_absorpt_correction_T_min  0.7785
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XSCANS; Siemens, 1994)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             329
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
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_refine_diff_density_max         0.319
_refine_diff_density_min         -0.217
_refine_ls_extinction_coef       0.036(4)
_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   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2301
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0402P)^2^+0.3421P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0798
_reflns_number_gt                2185
_reflns_number_total             2301
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2611.cif
_cod_data_source_block           I
_cod_original_cell_volume        667.0(2)
_cod_database_code               2237883
_cod_database_fobs_code          2237883