<i>trans</i>-Tetracarbonylbis[tris(4-chlorophenyl)phosphine-<i>P</i>]molybdenum(0)
Shawkataly, Omar bin; Umathavan, Arumugam; Ramalingam, Kuppukkannu; Fun, Hoong-Kun; Ibrahim, Abdul Razak; Acta Crystallographica Section C 53 (1997) 1543–1545; doi:10.1107/S0108270197009384

data_2006705
_publ_section_title
<i>trans</i>-Tetracarbonylbis[tris(4-chlorophenyl)phosphine-<i>P</i>]molybdenum(0)
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1543
_journal_page_last               1545
_journal_paper_doi               10.1107/S0108270197009384
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Mo (C O)4 (C18 H12 Cl3 P)2]'
_chemical_formula_sum            'C40 H24 Cl6 Mo O4 P2'
_chemical_formula_weight         939.17
_chemical_name_systematic
;
trans-Tetracarbonylbis[tris(4-chlorophenyl)phosphine]molybdenum(0)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                93.410(10)
_cell_angle_beta                 90.050(10)
_cell_angle_gamma                112.610(10)
_cell_formula_units_Z            2
_cell_length_a                   10.7250(10)
_cell_length_b                   11.126(2)
_cell_length_c                   18.368(3)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.43
_cell_measurement_theta_min      5.38
_cell_volume                     2019.1(5)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4 diffractometer'
_diffrn_measurement_method       '\q/2\q scans'
_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  0.041
_diffrn_reflns_av_sigmaI/netI    0.1296
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10659
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.11
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.841
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_type   'empirical \y scans  (XSCANS; Siemens, 1994)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rectangular slab'
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_refine_diff_density_max         '1.03 e \%A^-3^ (0.93\%A from Mo2)'
_refine_diff_density_min         -0.77
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.810
_refine_ls_goodness_of_fit_obs   0.968
_refine_ls_hydrogen_treatment    'All H-atom parameters refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         9197
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.810
_refine_ls_restrained_S_obs      0.968
_refine_ls_R_factor_all          0.109
_refine_ls_R_factor_obs          .048
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0538P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.121
_refine_ls_wR_factor_obs         .102
_reflns_number_observed          4804
_reflns_number_total             9197
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1322.cif
_cod_data_source_block           aomar30
_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:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0538P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0538P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2006705