<i>cis</i>-Tetracarbonylbis(triphenyl phosphite)molybdenum(0)
Alyea, Elmer C.; Ferguson, George; Zwikker, Michèle; Acta Crystallographica Section C 50 (1994) 676–678; doi:10.1107/S0108270193013034

data_2009666
_publ_section_title
;
 <i>cis</i>-Tetracarbonylbis(triphenyl phosphite)molybdenum(0)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              676
_journal_page_last               678
_journal_paper_doi               10.1107/S0108270193013034
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C40 H30 Mo O10 P2 '
_chemical_formula_sum            'C40 H30 Mo O10 P2'
_chemical_formula_weight         828.55
_chemical_name_systematic
;
 cis-bis(triphenylphosphite)tetracarbonylmolybdenum(0)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 118.187(9)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   11.4069(18)
_cell_length_b                   16.2441(8)
_cell_length_c                   11.8091(17)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      19.50
_cell_measurement_theta_min      11.50
_cell_volume                     1928.7(5)
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       'Theta/2theta scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4544
_diffrn_reflns_theta_max         26.91
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.47
_exptl_absorpt_correction_T_max  0.9919
_exptl_absorpt_correction_T_min  0.9453
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_description       plate
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.51
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.20
_refine_ls_abs_structure_Rogers  1.000000
_refine_ls_goodness_of_fit_obs   0.94
_refine_ls_hydrogen_treatment    'H atoms refined as riding, C-H 0.95 \%A'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         2886
_refine_ls_R_factor_all          0.072
_refine_ls_R_factor_obs          0.028
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0008F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.039
_refine_ls_wR_factor_obs         0.035
_reflns_number_observed          2886
_reflns_number_total             4344
_reflns_observed_criterion       'Inet > 3.0\s(Inet)'
_cod_data_source_file            ab1120.cif
_cod_data_source_block           9345eca
_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:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.0008F^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^(F) +
0.0008F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1928.7(4)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C40 H30 Mo O10 P2 '
_cod_database_code               2009666