Dichlorobis(triphenylphosphine oxide)zinc(II) tetrahydrofuran disolvate
Zeller, A.; Herdtweck, E.; Strassner, T.; Acta Crystallographica Section E 57 (2001) m480–m482; doi:10.1107/S1600536801015318

data_2200653
_publ_section_title
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 Dichlorobis(triphenylphosphine oxide)zinc(II) tetrahydrofuran
 disolvate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m480
_journal_page_last               m482
_journal_paper_doi               10.1107/S1600536801015318
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Zn Cl2 (C18 H15 O P)2], 2C4 H8 O'
_chemical_formula_moiety         'C36 H30 Cl2 O2 P2 Zn, 2C4 H8 O'
_chemical_formula_sum            'C44 H46 Cl2 O4 P2 Zn'
_chemical_formula_weight         837.04
_chemical_name_systematic
;
 Dichlorobis(triphenylphosphine oxide)zinc(II)
;
_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                110.2721(4)
_cell_angle_beta                 109.8102(5)
_cell_angle_gamma                92.8572(4)
_cell_formula_units_Z            2
_cell_length_a                   11.67580(10)
_cell_length_b                   12.97040(10)
_cell_length_c                   15.2874(2)
_cell_measurement_reflns_used    7093
_cell_measurement_temperature    123.0(10)
_cell_measurement_theta_max      25.40
_cell_measurement_theta_min      1.54
_cell_volume                     2006.16(4)
_computing_cell_refinement       'DENZO (Nonius, 2000)'
_computing_data_collection       'Kappa-CCD Control Software (Nonius, 2000)'
_computing_data_reduction        DENZO
_computing_molecular_graphics    'PLATON (Spek, 2000)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1998)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      123.0(10)
_diffrn_detector_area_resol_mean '18  # 9 for binned mode'
_diffrn_measured_fraction_theta_full .996
_diffrn_measured_fraction_theta_max .996
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  'Nonius \k-CCD diffractometer'
_diffrn_measurement_method       '\f and \w-rotation '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'NONIUS FR 591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .046
_diffrn_reflns_av_sigmaI/netI    .0276
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30256
_diffrn_reflns_theta_full        25.40
_diffrn_reflns_theta_max         25.40
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .867
_exptl_absorpt_correction_T_max  .677
_exptl_absorpt_correction_T_min  .559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'applied during the scaling procedure (Nonius, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       fragment
_exptl_crystal_F_000             872
_exptl_crystal_size_max          .69
_exptl_crystal_size_mid          .61
_exptl_crystal_size_min          .45
_refine_diff_density_max         .541
_refine_diff_density_min         -.453
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         7357
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          .0359
_refine_ls_R_factor_gt           .0326
_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^)+(0.0454P)^2^+1.6738P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         .0872
_reflns_number_gt                6793
_reflns_number_total             7358
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6052.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2200653