<i>trans</i>-Tetracarbonylbis(tri-<i>tert</i>-butyl phosphite)molybdenum(0)
Alyea, E. C.; Ferguson, G.; Song, S.-Q.; Acta Crystallographica Section C 52 (1996) 66–69; doi:10.1107/S0108270195007803

data_2004367
_publ_section_title
;
 <i>trans</i>-Tetracarbonylbis(tri-<i>tert</i>-butyl
 phosphite)molybdenum(0)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              66
_journal_page_last               69
_journal_paper_doi               10.1107/S0108270195007803
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C28 H54 Mo O10 P2'
_chemical_formula_structural     '((C4 H9 O)3 P)2 Mo (C O)4'
_chemical_formula_sum            'C28 H54 Mo O10 P2'
_chemical_formula_weight         708.59
_chemical_name_systematic
;
trans-Tetracarbonylbis(tri-t-butyl phosphite)molybdenum(0)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.701(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.2634(10)
_cell_length_b                   13.9834(14)
_cell_length_c                   14.2332(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      19.5
_cell_measurement_theta_min      11.5
_cell_volume                     1843.5(3)
_computing_cell_refinement       'CAD-4/PC Software (SET4 and CELDIM)'
_computing_data_collection       'CAD-4/PC Software (Enraf-Nonius 1992)'
_computing_data_reduction
'DATRD2 in NRCVAX94 (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics
;
NRCVAX94, ORTEPII (Johnson, 1976) in PLATON (Spek, 1994a)
and PLUTON (Spek, 1994b)
;
_computing_publication_material  'NRCVAX94 and SHELXL93'
_computing_structure_refinement  'NRCVAX94 and 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           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4221
_diffrn_reflns_theta_max         26.9
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.488
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.835
_exptl_absorpt_correction_type
'empirical (\y scan) (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.838
_refine_diff_density_min         -0.299
_refine_ls_extinction_coef       0.0020(6)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.034
_refine_ls_goodness_of_fit_obs   1.141
_refine_ls_hydrogen_treatment    'H atoms riding with C---H = 0.96\%A'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         3985
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_restrained_S_obs      1.141
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_obs          0.0388
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0581P)^2^ + 0.5082P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1059
_refine_ls_wR_factor_obs         0.0992
_reflns_number_observed          2920
_reflns_number_total             3985
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            cf1022.cif
_cod_data_source_block           9530
_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      'P 21/n'
_cod_database_code               2004367