(5,5-Diphenylhydantoinato-κ<i>N</i>^3^)[tris(3-aminopropyl)amine]copper(II) 5,5-diphenylhydantoinate methanol solvate
Xi-Lan Hu; Xing-You Xu; Tong-Tao Xu; Da-Qi Wang; Acta Crystallographica Section E 62 (2006) m2352–m2353; doi:10.1107/S1600536806034027

data_2210358
_publ_section_title
;
 (5,5-Diphenylhydantoinato-\k<i>N</i>^3^)[tris(3-aminopropyl)amine]copper(II)
 5,5-diphenylhydantoinate methanol solvate
;
_journal_coeditor_code           OB2053
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2352
_journal_page_last               m2353
_journal_paper_doi               10.1107/S1600536806034027
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Cu (C15 H11 N2 O2) (C9 H24 N4)] (C15 H11 N2 O2), C H4 O'
_chemical_formula_moiety         'C24 H35 Cu N6 O2 +, C15 H11 N2 O2 -, C H4 O'
_chemical_formula_sum            'C40 H50 Cu N8 O5'
_chemical_formula_weight         786.42
_chemical_melting_point          455
_chemical_name_systematic
;
(5,5-Diphenylhydantoinato-\kN^3^)[tris(3-aminopropyl)amine]copper(II)
5,5-diphenylhydantoinate methanol solvate
;
_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                66.200(6)
_cell_angle_beta                 85.955(6)
_cell_angle_gamma                75.000(6)
_cell_formula_units_Z            2
_cell_length_a                   8.562(3)
_cell_length_b                   14.548(5)
_cell_length_c                   17.323(7)
_cell_measurement_reflns_used    991
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      17.884
_cell_measurement_theta_min      2.421
_cell_volume                     1905.6(12)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Siemens 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  0.0661
_diffrn_reflns_av_sigmaI/netI    0.2318
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10028
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_T_max  0.9573
_exptl_absorpt_correction_T_min  0.9006
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             830
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.495
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6630
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.1752
_refine_ls_R_factor_gt           0.0753
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/\s^2^(Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1694
_refine_ls_wR_factor_ref         0.2519
_reflns_number_gt                3034
_reflns_number_total             6630
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob2053.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (10 times).

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

The following automatic conversions were performed:

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (10 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2210358
_cod_database_fobs_code          2210358