<i>trans</i>-[Mo(CO)~4~{P(OMe)~3~}~2~]
Champness, N. R.; Hopkins, A. M.; Reid, G.; Acta Crystallographica Section C 52 (1996) 797–799; doi:10.1107/S010827019501479X

data_2004784
_publ_section_title
;
 <i>trans</i>-[Mo(CO)~4~{P(OMe)~3~}~2~]
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              797
_journal_page_last               799
_journal_paper_doi               10.1107/S010827019501479X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Mo (C3 H9 O3 P1)2 (C1 O1)4]'
_chemical_formula_moiety         'C10 H18 Mo O10 P2'
_chemical_formula_structural     '[Mo(CO)~4~{P(OMe)~3~}~2~]'
_chemical_formula_sum            'C10 H18 Mo O10 P2'
_chemical_formula_weight         456.13
_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'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 104.05(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.992(3)
_cell_length_b                   13.356(5)
_cell_length_c                   9.521(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      24.35
_cell_volume                     862.5(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1992)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'direct methods SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      423.2
_diffrn_measurement_device       'Rigaku AFC7S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1735
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        0.61
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.989
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_type
'empirical via \y scans (TEXSAN; Molecular Structure Corporation, 1992)'
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.64
_refine_diff_density_min         '-1.18 (within 1\%A of Mo)'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.870
_refine_ls_goodness_of_fit_obs   3.083
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1413
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_obs          0.0290
_refine_ls_shift/esd_max         0.006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0365
_refine_ls_wR_factor_obs         0.0363
_reflns_number_observed          1413
_reflns_number_total             1603
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            mu1224.cif
_cod_data_source_block           mopome
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        862.5(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004784