<i>trans</i>-Bis(5,5-diphenylhydantoinato-κ<i>N</i>^3^)bis(propane-1,2-diamine-κ^2^<i>N</i>,<i>N</i>')nickel(II)
Hu, Xilan; Xu, Xingyou; Wang, Daqi; Li, Xiaojiao; Acta Crystallographica Section E 64 (2008) m1636–; doi:10.1107/S1600536808038749

data_2220250
_publ_section_title
<i>trans</i>-Bis(5,5-diphenylhydantoinato-\k<i>N</i>^3^)bis(propane-1,2-diamine-\k^2^<i>N</i>,<i>N</i>')nickel(II)
_journal_coeditor_code           IM2088
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1636
_journal_paper_doi               10.1107/S1600536808038749
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ni (C15 H11 N2 O2)2 (C3 H10 N2)2]'
_chemical_formula_moiety         'C36 H42 N8 Ni O4'
_chemical_formula_sum            'C36 H42 N8 Ni O4'
_chemical_formula_weight         709.49
_chemical_name_systematic
;
<i>trans</i>-Bis(5,5-diphenylhydantoinato-\k<i>N</i>^3^)bis(propane-1,2-
diamine-\k^2^<i>N</i>,<i>N</i>')nickel(II)
;
_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                100.602(2)
_cell_angle_beta                 90.2980(10)
_cell_angle_gamma                113.951(2)
_cell_formula_units_Z            1
_cell_length_a                   8.5810(10)
_cell_length_b                   9.7310(10)
_cell_length_c                   12.036(2)
_cell_measurement_reflns_used    3393
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.214
_cell_measurement_theta_min      2.608
_cell_volume                     899.2(2)
_computing_cell_refinement       'SMART (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0109
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4760
_diffrn_reflns_theta_full        25.19
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  0.8159
_exptl_absorpt_correction_T_min  0.7693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             374
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.168
_refine_diff_density_min         -0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3164
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0282
_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^)+(0.0351P)^2^+0.2523P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0745
_reflns_number_gt                2908
_reflns_number_total             3164
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2088.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2220250
_cod_database_fobs_code          2220250