The 2:1 adduct of 8-hydroxyquinoline <i>N</i>-oxide and diaquabis(8-hydroxyquinoline <i>N</i>-oxide)dithiocyanatocobalt(II)
Zhang, Shi-Guo; Xu, Hai-Yan; Shi, Jing-Min; Acta Crystallographica Section E 63 (2007) m2083–m2083; doi:10.1107/S1600536807032722

data_2214781
_publ_section_title
;
 The 2:1 adduct of 8-hydroxyquinoline <i>N</i>-oxide and
 diaquabis(8-hydroxyquinoline <i>N</i>-oxide)dithiocyanatocobalt(II)
;
_journal_coeditor_code           LH2445
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2083
_journal_page_last               m2083
_journal_paper_doi               10.1107/S1600536807032722
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co (NCS)2 (C9 H7 NO2)2 (H2 O)2] . 2C9 H7 NO2'
_chemical_formula_moiety         'C20 H18 Co N4 O6 S2, 2(C9 H7 N O2)'
_chemical_formula_sum            'C38 H32 Co N6 O10 S2'
_chemical_formula_weight         855.75
_chemical_name_systematic
;
8-hydroxyquinoline N-oxide--diaquabis(8-hydroxyquinoline
N-oxide-\kO^1^)bis(thiocyanato-\kN)cobalt(II) (2/1)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.967(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.6381(13)
_cell_length_b                   17.133(3)
_cell_length_c                   12.6809(19)
_cell_measurement_reflns_used    3119
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.0795
_cell_measurement_theta_min      2.3775
_cell_volume                     1872.2(5)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL  (Bruker, 2001)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10783
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_T_max  0.8776
_exptl_absorpt_correction_T_min  0.7579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             882
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         4049
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0713P)^2^+0.0781P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1217
_reflns_number_gt                2959
_reflns_number_total             4049
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2445.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2214781
_cod_database_fobs_code          2214781