Bis[4-(2-carbamoylhydrazin-1-ylidene-κ^2^<i>N</i>^1^,<i>O</i>)-5-hydroxymethyl-2-methylpyridinium-3-olato-κ<i>O</i>^3^]cobalt(II) dinitrate dihydrate
Vidovic, Dragoslav; Jevtovic, Violeta; Acta Crystallographica Section E 66 (2010) m408–m409; doi:10.1107/S1600536810003570

data_2225631
_publ_section_title
;
 Bis[4-(2-carbamoylhydrazin-1-ylidene-\k^2^<i>N</i>^1^,<i>O</i>)-5-hydroxymethyl-2-methylpyridinium-3-olato-\k<i>O</i>^3^]cobalt(II)
 dinitrate dihydrate
;
_journal_coeditor_code           LH2980
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m408
_journal_page_last               m409
_journal_paper_doi               10.1107/S1600536810003570
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Co (C9 H12 N4 O3)2] (N O3)2, 2H2 O'
_chemical_formula_moiety         'C18 H24 Co N8 O6 2+, 2(N O3 -), 2(H2 O)'
_chemical_formula_sum            'C18 H28 Co N10 O14'
_chemical_formula_weight         667.41
_chemical_name_systematic
;
Bis[4-(2-carbamoylhydrazin-1-ylidene-\k^2^<i>N</i>^1^,<i>O</i>)-5-
hydroxymethyl-2-methylpyridinium-3-olato-\k<i>O</i>^3^]cobalt(II)
dinitrate dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           CRYSTALS_ver_12.86
_cell_angle_alpha                90
_cell_angle_beta                 106.5705(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.03580(10)
_cell_length_b                   18.4859(2)
_cell_length_c                   13.83800(10)
_cell_measurement_reflns_used    6300
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     2705.80(4)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'CAMERON (Watkin <i>et al.</i>,  1996) and SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            38405
_diffrn_reflns_theta_full        26.928
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_min         5.112
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.722
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.42
_refine_ls_extinction_coef       80(17)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   1.1374
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         5212
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.000842
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
 Method = Robust Weighting (Prince, 1982)
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
 A~i~ are:
 0.444 0.165 0.244
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0413
_refine_ls_wR_factor_gt          0.0340
_refine_ls_wR_factor_ref         0.0413
_reflns_number_gt                4121
_reflns_number_total             6133
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2980.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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C18 H28 Co1 N10 O14'
_cod_database_code               2225631
_cod_database_fobs_code          2225631