Dichlorobis(imidazolidin-2-one-κ<i>O</i>)zinc(II) at 150K
Larry R. Falvello; Eva M. Miqueleiz; Tatiana Soler; Milagros Tomás; Acta Crystallographica Section C 59 (2003) m442–m445; doi:10.1107/S0108270103020195

data_2013537
_publ_section_title
;
 Dichlorobis(imidazolidin-2-one-\k<i>O</i>)zinc(II) at 150K
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m442
_journal_page_last               m445
_journal_paper_doi               10.1107/S0108270103020195
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Zn Cl2 (C3 H6 N2 O)2]'
_chemical_formula_moiety         'C6 H12 Cl2 N4 O2 Zn'
_chemical_formula_sum            'C6 H12 Cl2 N4 O2 Zn'
_chemical_formula_weight         308.47
_chemical_name_common
;
Dichlorobis(imidazolidin-2-one-\kO)zinc(II)
;
_chemical_name_systematic        'Zinc(II) dichloro bis(2-imidazolidinone)'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.784(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4717(6)
_cell_length_b                   17.0289(10)
_cell_length_c                   8.5571(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      15.8
_cell_measurement_theta_min      11.3
_cell_volume                     1138.15(15)
_computing_cell_refinement       CAD-4/PC
_computing_data_collection       'CAD-4/PC (Nonius, 1996)'
_computing_data_reduction        'XCAD4 (Harms, 1996)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       '\w-(1/3)\q scan'
_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  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3447
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.613
_exptl_absorpt_correction_T_max  0.7111
_exptl_absorpt_correction_T_min  0.4793
_exptl_absorpt_correction_type   '\f scan'
_exptl_absorpt_process_details   'Kopfmann & Huber, 1968'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.407
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2599
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0291
_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^)+(0.027P)^2^+0.0132P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0668
_reflns_number_gt                2210
_reflns_number_total             2599
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av1145.cif
_cod_data_source_block           I
_cod_original_cell_volume        1138.15(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2013537
_cod_database_fobs_code          2013537