[Mo{P(Ph)~2~OC~6~H~3~(Ph)(η^6^-Ph)}(CO)~2~]
Jaques, D.; Clark, J.R.; Chebi, D.E.; Fanwick, P.E.; Rothwell, I.P.; Acta Crystallographica Section C 50 (1994) 898–899; doi:10.1107/S0108270193011746

data_2009812
_publ_section_title
;
 [Mo{P(Ph)~2~OC~6~H~3~(Ph)(\h^6^-Ph)}(CO)~2~]
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              898
_journal_page_last               899
_journal_paper_doi               10.1107/S0108270193011746
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C32 H23 Mo O3 P'
_chemical_formula_weight         581.45
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   8.942(2)
_cell_length_b                   20.445(2)
_cell_length_c                   28.448(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      23
_cell_measurement_theta_min      19
_cell_volume                     5200.8(15)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3854
_diffrn_reflns_theta_max         45
_diffrn_standards_decay_%        <5
_diffrn_standards_interval_time  83
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   'empirical(DIFABS: Walker & Stuart,1983)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.18
_refine_ls_goodness_of_fit_obs   0.992
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     334
_refine_ls_number_reflns         2629
_refine_ls_R_factor_obs          0.028
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[\s^2^F+(0.02F)^2^+1--F]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.036
_reflns_number_observed          2629
_reflns_number_total             3854
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            st1064.cif
_cod_data_source_block           st1064_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/[\s^2^F+(0.02F)^2^+1--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+(0.02F)^2^+1--F]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5200(2)
_cod_database_code               2009812