Pentane and tetrahydrofuran solvates of <i>trans</i>-dichlorobis[1,2-ethanediylbis(diphenylphosphine)-<i>P</i>,<i>P</i>']molybdenum(II)
Filippou, Alexander, C.; Portius, Peter; Philippopoulos, Athanassios, I.; Kociok-Köhn, Gabriele; Ziemer, Burkhard; Acta Crystallographica Section C 56 (2000) e378–e379; doi:10.1107/S010827010001060X

data_2011366
_publ_section_title
;Pentane and tetrahydrofuran solvates of
 <i>trans</i>-dichlorobis[1,2-ethanediylbis(diphenylphosphine)-<i>P</i>,<i>P</i>']molybdenum(II)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e378
_journal_page_last               e379
_journal_paper_doi               10.1107/S010827010001060X
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Mo Cl2 (C26 H24 P2)2], 0.5C5 H12'
_chemical_formula_moiety         'C52 H48 Cl2 Mo P4, 0.5C5 H12'
_chemical_formula_sum            'C54.5 H54 Cl2 Mo P4'
_chemical_formula_weight         999.70
_chemical_name_systematic
;
 trans-Dichlorobis[1,2-ethandiylbis[diphenylphosphane]-P,P']molybdenum
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.03(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   49.542(11)
_cell_length_b                   10.958(3)
_cell_length_c                   18.123(4)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      20.3
_cell_measurement_theta_min      5.0
_cell_volume                     9688(4)
_computing_cell_refinement       IPDS-2.87
_computing_data_collection       'IPDS-2.87 (Stoe & Cie, 1997)'
_computing_data_reduction        IPDS-2.87
_computing_molecular_graphics    'XSTEP-2.18 (Stoe & Cie, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 6.667
_diffrn_measured_fraction_theta_full .991
_diffrn_measured_fraction_theta_max .991
_diffrn_measurement_device       'Stoe IPDS'
_diffrn_measurement_method       '\f-oscill., \f-incr. = 1.3\%, 183 exposures'
_diffrn_radiation_monochromator  'planar graphite'
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0986
_diffrn_reflns_av_sigmaI/netI    .2911
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29774
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .550
_exptl_absorpt_correction_T_max  .978
_exptl_absorpt_correction_T_min  .879
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(ABSCOR; Stoe & Cie, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             4136
_exptl_crystal_size_max          .24
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .04
_refine_diff_density_max         1.24
_refine_diff_density_min         -1.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .801
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         8494
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      .802
_refine_ls_R_factor_all          .196
_refine_ls_R_factor_gt           .074
_refine_ls_shift/su_max          .028
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0326P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .157
_reflns_number_gt                2986
_reflns_number_total             8494
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qd0007.cif
_cod_data_source_block           IIIa
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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 'not measured' 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_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C54.50 H54 Cl2 Mo P4'
_cod_database_code               2011366