Bis(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')(nitrato-κ^2^<i>O</i>,<i>O</i>')cobalt(II) iodide tetrahydrate
Ivaniková, Radoslava; Svoboda, Ingrid; Mašlejová, Anna; Papánková, Blažena; Fuess, Hartmut; Acta Crystallographica Section E 62 (2006) m3024–m3025; doi:10.1107/S1600536806043169

data_2210916
_publ_section_title
;Bis(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')(nitrato-\k^2^<i>O</i>,<i>O</i>')cobalt(II)
 iodide tetrahydrate
;
_journal_coeditor_code           CF2049
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3024
_journal_page_last               m3025
_journal_paper_doi               10.1107/S1600536806043169
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Co (N O3) (C10 H8 N2)2] I , 4 H2 O'
_chemical_formula_moiety         'C20 H16 Co N5 O3 + , I - , 4 H2 O'
_chemical_formula_sum            'C20 H24 Co I N5 O7'
_chemical_formula_weight         632.27
_chemical_name_systematic
;Bis(2,2'-bipyridine-\k^2^N,N')(nitrato-\k^2^O,O')cobalt(II) iodide
 tetrahydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.564(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9530(10)
_cell_length_b                   15.6000(10)
_cell_length_c                   14.4220(10)
_cell_measurement_reflns_used    3337
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      24.27
_cell_measurement_theta_min      2.38
_cell_volume                     2385.1(3)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2004)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
'PLATON (Spek, 2003) and ORTEP-3 (Farrugia,1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer
with Sapphire CCD detector
;
_diffrn_measurement_method       \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  0.0137
_diffrn_reflns_av_sigmaI/netI    0.0136
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7864
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.32
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.065
_exptl_absorpt_correction_T_max  0.576
_exptl_absorpt_correction_T_min  0.425
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2004)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.622
_refine_diff_density_min         -2.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1268P)^2^+14.593P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2071
_refine_ls_wR_factor_ref         0.2246
_reflns_number_gt                1948
_reflns_number_total             2414
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf2049.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      'C 2/c'
_cod_database_code               2210916
_cod_database_fobs_code          2210916