<i>fac</i>-Tricarbonyltris(triphenyl phosphite)molybdenum(0)
Alyea, E. C.; Ferguson, G.; Song, S.-Q.; Acta Crystallographica Section C 51 (1995) 2238–2242; doi:10.1107/S0108270195006603

data_2004103
_publ_section_title
;
 <i>fac</i>-Tricarbonyltris(triphenyl phosphite)molybdenum(0)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2238
_journal_page_last               2242
_journal_paper_doi               10.1107/S0108270195006603
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C57 H45 Mo O12 P3 '
_chemical_formula_structural     '((C6 H5 O)3 P)3 Mo (C O)3'
_chemical_formula_sum            'C57 H45 Mo O12 P3'
_chemical_formula_weight         1110.78
_chemical_name_systematic
;
fac-Tricarbonyl-tris(triphenyl phospite)molybdenum
;
_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                67.616(10)
_cell_angle_beta                 77.54(2)
_cell_angle_gamma                87.58(2)
_cell_formula_units_Z            4
_cell_length_a                   11.991(5)
_cell_length_b                   20.666(2)
_cell_length_c                   24.082(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      12.00
_cell_measurement_theta_min      6.00
_cell_volume                     5383(3)
_computing_cell_refinement       'SET4 and CELDIM CAD-4 Software'
_computing_data_collection
'Enraf-Nonius CAD4 Software (Enraf-Nonius 1992)'
_computing_data_reduction
'DATRD2 NRCVAX94 (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics
'NRCVAX94, PLATON (Spek, 1994a), PLUTON (Spek 1994b), ORTEPII (Johnson, 1976)'
_computing_publication_material  'NRCVAX94, SHELXL93'
_computing_structure_refinement  'NRCVAX94, SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\q/2\q '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.3312
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16846
_diffrn_reflns_theta_max         23.92
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        5.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.394
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_type
'empirical, from \y-scan data (North, Philips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.900
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.808
_refine_ls_goodness_of_fit_obs   1.154
_refine_ls_hydrogen_treatment    'riding (SHELXL defaults, C-H 0.93\%A)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     991
_refine_ls_number_reflns         16846
_refine_ls_number_restraints     900
_refine_ls_restrained_S_all      0.796
_refine_ls_restrained_S_obs      1.076
_refine_ls_R_factor_all          0.2479
_refine_ls_R_factor_obs          0.0908
_refine_ls_shift/esd_max         0.222
_refine_ls_shift/esd_mean        0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\s^2^(Fo^2^)+(0.0772P)^2^]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2200
_refine_ls_wR_factor_obs         0.1694
_reflns_number_observed          5447
_reflns_number_total             16846
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            cf1001.cif
_cod_data_source_block           9346
_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 '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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0772P)^2^]' 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^)+(0.0772P)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2004103