Tetrachlorido[(diphenylphosphino)diphenylphosphine oxide-κ<i>O</i>]zirconium(IV) benzene monosolvate
Ogawa, Takahiko; Kajita, Yuji; Masuda, Hideki; Acta Crystallographica Section E 65 (2009) m1129–; doi:10.1107/S1600536809031882

data_2223166
_publ_section_title
;
 Tetrachlorido[(diphenylphosphino)diphenylphosphine
 oxide-\k<i>O</i>]zirconium(IV) benzene monosolvate
;
_journal_coeditor_code           NG2624
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1129
_journal_paper_doi               10.1107/S1600536809031882
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zr Cl4 (C24 H20 O P2)2], C6 H6'
_chemical_formula_moiety         'C48 H40 Cl4 O2 P4 Zr, C6 H6'
_chemical_formula_sum            'C54 H46 Cl4 O2 P4 Zr'
_chemical_formula_weight         1083.81
_chemical_name_systematic
;
Tetrachlorido[(diphenylphosphino)diphenylphosphine
oxide-\k<i>O</i>]zirconium(IV) benzene monosolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                79.027(13)
_cell_angle_beta                 87.269(13)
_cell_angle_gamma                73.096(11)
_cell_formula_units_Z            1
_cell_length_a                   9.6073(3)
_cell_length_b                   10.1521(4)
_cell_length_c                   14.0204(10)
_cell_measurement_reflns_used    3589
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     1284.42(15)
_computing_cell_refinement       'CrystalClear (Rigaku, 2007)'
_computing_data_collection       'CrystalClear (Rigaku, 2007)'
_computing_data_reduction        'CrystalStructure (Rigaku, 2007)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'CrystalStructure (Rigaku, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10324
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_exptl_absorpt_coefficient_mu    0.586
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             554.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.04
_refine_diff_density_min         -0.81
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     296
_refine_ls_number_reflns         5669
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1508
_reflns_number_gt                4497
_reflns_number_total             5669
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ng2624.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_original_cell_volume        1284.42(11)
_cod_database_code               2223166
_cod_database_fobs_code          2223166