Structure of tricarbonyltris(diphenylphosphine)molybdenum(0) hexane solvate: <i>fac</i>-[Mo(CO)~3~(PPh~2~H)~3~] ^.^ 0.25C~6~H~14~
Willey, G. R.; Butcher, M. L.; Lakin, M. T.; Downs, G. W.; Acta Crystallographica Section C 49 (1993) 1350–1352; doi:10.1107/S0108270193000289

data_2001533
_publ_section_title
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 Structure of tricarbonyltris(diphenylphosphine)molybdenum(0) hexane
 solvate: <i>fac</i>-[Mo(CO)~3~(PPh~2~H)~3~] ^.^ 0.25C~6~H~14~
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_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1350
_journal_page_last               1352
_journal_paper_doi               10.1107/S0108270193000289
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C40.5 H36.5 Mo O3 P3'
_chemical_formula_weight         738.50
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 92.10(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   18.049(6)
_cell_length_b                   17.661(8)
_cell_length_c                   23.475(10)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    290
_cell_measurement_theta_max      11
_cell_measurement_theta_min      2
_cell_volume                     7478(5)
_diffrn_measurement_device       'Siemens R3m'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10759
_diffrn_reflns_theta_max         45
_diffrn_standards_decay_%        'Slight decrease'
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.51
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_type   'Gaussian method'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_description       Block
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.3
_refine_diff_density_min         -0.4
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.1159
_refine_ls_number_parameters     859
_refine_ls_number_reflns         5878
_refine_ls_R_factor_obs          0.062
_refine_ls_shift/esd_max         0.078
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+gF^2^], g=0.0034'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.066
_reflns_number_observed          5878
_reflns_number_total             9826
_reflns_observed_criterion       I/\s(I)>=2.0
_cod_data_source_file            li1041.cif
_cod_data_source_block           li1041_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+gF^2^], g=0.0034'
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)+gF^2^],
g=0.0034'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        7477.94
_cod_original_formula_sum        'C40.5 H36.5 Mo1 O3 P3'
_cod_database_code               2001533