Diamminebis(5,5-diphenylhydantoinato)zinc(II) Hemihydrate
Roszak, A. W.; Milne, P.; Weaver, D. F.; Acta Crystallographica Section C 51 (1995) 1297–1300; doi:10.1107/S0108270195000291

data_2003657
_publ_section_title
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 Diamminebis(5,5-diphenylhydantoinato)zinc(II) Hemihydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1297
_journal_page_last               1300
_journal_paper_doi               10.1107/S0108270195000291
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C30 H28 N6 Zn,0.5(H2 O)'
_chemical_formula_structural
'[Zn(NH~3~)~2~(C~15~H~11~N~2~O~2~)~2~].1/2H~2~O'
_chemical_formula_sum            'C30 H29 N6 O4.5 Zn'
_chemical_formula_weight         610.96
_chemical_name_systematic
'Bis(5,5-diphenylhydantoinato)diamminezinc(II) Hemihydrate'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.345(1)
_cell_length_b                   17.316(2)
_cell_length_c                   15.940(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21
_cell_measurement_theta_min      16
_cell_volume                     2855.4(6)
_computing_cell_refinement       'Enraf-Nonius CAD-4 system software'
_computing_data_collection       'Enraf-Nonius CAD-4 system software'
_computing_data_reduction        'Xtal3.0 (Hall & Stewart, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL92 (Sheldrick, 1992)'
_computing_structure_refinement  'SHELXL92 (Sheldrick, 1992)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  'no equivalents except standards'
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3938
_diffrn_reflns_theta_max         26.96
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.909
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_description       prism
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.588
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.092
_refine_ls_goodness_of_fit_obs   1.092
_refine_ls_hydrogen_treatment    'see Experimental'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3214
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_restrained_S_obs      1.092
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_obs          0.0423
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0905P)^2^ + 0.4658P]
where P = (F~o~^2^ + 2F~o~^2^)/3
;
_refine_ls_wR_factor_all         0.1373
_refine_ls_wR_factor_obs         0.1199
_reflns_number_observed          2458
_reflns_number_total             3214
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1044.cif
_cod_data_source_block           znp
_cod_depositor_comments
;

  Adding _atom_site_attached_hydrogens to 'OW' atoms to make
  authors' formula and calculated formula agree.

  Andrius Merkys
  2013-10-30
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_cod_database_code               2003657