Dichlorobis(dibenzylamino)bis(tetrahydrofuran)zirconium(IV) toluene hemisolvate
Henderson, Kenneth W.; Kennedy, Alan R.; McKeown, Arlene E.; Mulvey, Robert E.; Acta Crystallographica Section C 57 (2001) 674–675; doi:10.1107/S0108270101003559

data_2012022
_publ_section_title
;
 Dichlorobis(dibenzylamino)bis(tetrahydrofuran)zirconium(IV) toluene
 hemisolvate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              674
_journal_page_last               675
_journal_paper_doi               10.1107/S0108270101003559
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[ZrCl2 (C4 H8 O)2 (C14 H14 N)2 ], 0.5C7 H8 '
_chemical_formula_moiety         'C36 H44 Cl2 N2 O2 Zr , 0.5C7 H8 '
_chemical_formula_sum            'C39.5 H48 Cl2 N2 O2 Zr'
_chemical_formula_weight         744.92
_chemical_name_systematic
;
 ?
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 119.6495(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.2399(4)
_cell_length_b                   12.5188(2)
_cell_length_c                   23.8447(4)
_cell_measurement_reflns_used    12920
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     7585.5(2)
_computing_cell_refinement       'DENZO and  COLLECT'
_computing_data_collection
;
DENZO (Otwinowski & Minor, 1997) and  COLLECT (Hooft & Nonius, 1988)
;
_computing_data_reduction        'DENZO and  COLLECT'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .472
_diffrn_measured_fraction_theta_max .472
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\f & \w scans to fill Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0535
_diffrn_reflns_av_sigmaI/netI    .1157
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            19143
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.95
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .466
_exptl_absorpt_correction_T_max  .9456
_exptl_absorpt_correction_T_min  .9101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3112
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .12
_refine_diff_density_max         .521
_refine_diff_density_min         -.474
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .965
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         8596
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .965
_refine_ls_R_factor_all          .1104
_refine_ls_R_factor_gt           .0502
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0360P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1059
_reflns_number_gt                5092
_reflns_number_total             8596
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1128.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2012022
_cod_database_fobs_code          2012022