The cobalt(II) salt of the azo dye Orange G
Kennedy, Alan R.; McKellar, Scott C.; Okoth, Maurice O.; Acta Crystallographica Section E 66 (2010) m1330–m1331; doi:10.1107/S1600536810037360

data_2228062
_publ_section_title
;
 The cobalt(II) salt of the azo dye Orange G
;
_journal_coeditor_code           WM2388
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1330
_journal_page_last               m1331
_journal_paper_doi               10.1107/S1600536810037360
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
;
[Co (H2 O)6] (C16 H10 N2 O7 S2 ), 4H2 O
;
_chemical_formula_moiety
;
C16 H10 N2 O7 S2, Co H12 O6, 4(H2 O)
;
_chemical_formula_sum            'C16 H30 Co N2 O17 S2'
_chemical_formula_weight         645.47
_chemical_name_systematic
;
hexaaquacobalt(II)
7-oxo-8-(2-phenylhydrazin-1-ylidene)-7,8-dihydronaphthalene-1,3-disulfonate
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                93.470(2)
_cell_angle_beta                 90.8130(10)
_cell_angle_gamma                101.1750(10)
_cell_formula_units_Z            6
_cell_length_a                   10.0768(3)
_cell_length_b                   14.6463(5)
_cell_length_c                   26.3881(8)
_cell_measurement_reflns_used    207115
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      1.00
_cell_volume                     3812.4(2)
_computing_cell_refinement
'COLLECT (Hooft, 1988) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection
'COLLECT (Hooft, 1988) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       '\w and \f 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  0.0863
_diffrn_reflns_av_sigmaI/netI    0.0852
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            63505
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.924
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'fragment cut from large block'
_exptl_crystal_F_000             2010
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.951
_refine_diff_density_min         -1.025
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1216
_refine_ls_number_reflns         16529
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0560
_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^)+(0.0709P)^2^+4.7352P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1504
_reflns_number_gt                10980
_reflns_number_total             16529
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2388.cif
_cod_data_source_block           I
_cod_database_code               2228062
_cod_database_fobs_code          2228062