Diaquabis{3-methyl-1-phenyl-4-[(<i>E</i>)-phenyl(phenyliminio)methyl]-1<i>H</i>-pyrazol-5-olato-κ^2^<i>O</i>,<i>N</i>^4^}nickel(II) dimethyl sulfoxide disolvate
Agnete la Cour; Alan Hazell; Acta Crystallographica Section E 63 (2007) m330–m331; doi:10.1107/S1600536806055887

data_2212240
_publ_section_title
;Diaquabis{3-methyl-1-phenyl-4-[(<i>E</i>)-phenyl(phenyliminio)methyl]-1<i>H</i>-pyrazol-5-olato-\k^2^<i>O</i>,<i>N</i>^4^}nickel(II)
 dimethyl sulfoxide disolvate
;
_journal_coeditor_code           HY2038
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m330
_journal_page_last               m331
_journal_paper_doi               10.1107/S1600536806055887
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (C23 H18 N3 O)2 (H2 O)2], 2C2 H6 O S'
_chemical_formula_moiety         'C46 H40 N6 Ni O4, 2(C2 H6 O S)'
_chemical_formula_sum            'C50 H52 N6 Ni O6 S2'
_chemical_formula_weight         955.860
_chemical_name_systematic
;
Diaquabis{3-methyl-1-phenyl-4-[(E)-phenyl(phenyliminio)methyl]-1H-pyrazol-
5-olato-\k^2^O,N^4^}nickel(II) dimethyl sulfoxide disolvate
;
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 107.4210(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.3990(10)
_cell_length_b                   11.9075(6)
_cell_length_c                   16.8717(8)
_cell_measurement_reflns_used    6169
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.9
_cell_measurement_theta_min      1.9
_cell_volume                     4676.9(4)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    KRYSTAL
_computing_publication_material  KRYSTAL
_computing_structure_refinement  'KRYSTAL (Hazell, 1995)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20050
_diffrn_reflns_reduction_process 20050
_diffrn_reflns_theta_full        29.9
_diffrn_reflns_theta_max         29.9
_diffrn_reflns_theta_min         1.9
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_correction_T_min  0.634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue--green
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.20(3)
_refine_diff_density_min         -0.17(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     302
_refine_ls_number_reflns         5096
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.030
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.00005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w=1/{[\s~cs~(F^2^)+B +(1+A)F^2^]^1/2^-|F|}^2^, where A = 0.012 and B = 1.0'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.027
_reflns_number_gt                5096
_reflns_number_total             6483
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            hy2038.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 33 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        4677.0(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2212240
_cod_database_fobs_code          2212240