[1,1'-Bis(diphenylphosphino)ferrocene]tetracarbonylmolybdenum
Rheingold, A.L.; Haggerty, B.S.; Edwards, A.J.; Housecroft, C.E.; Hattersley, A.D.; Hinze, N.; Acta Crystallographica Section C 50 (1994) 1411–1414; doi:10.1107/S0108270193014076

data_2010035
_publ_section_title
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 [1,1'-Bis(diphenylphosphino)ferrocene]tetracarbonylmolybdenum
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_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1411
_journal_page_last               1414
_journal_paper_doi               10.1107/S0108270193014076
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C38 H28 Fe Mo O4 P2'
_chemical_formula_weight         762.3
_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.
_cell_angle_beta                 92.60(4)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   9.373(5)
_cell_length_b                   34.821(18)
_cell_length_c                   20.434(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     6662(6)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'modified \w'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0082
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9907
_diffrn_reflns_theta_max         24
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .948
_exptl_absorpt_correction_T_max  .999
_exptl_absorpt_correction_T_min  .854
_exptl_absorpt_correction_type   'empirical ellipsoidal'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_description       block
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          .42
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .18
_refine_diff_density_max         -.63
_refine_diff_density_min         .48
_refine_ls_goodness_of_fit_obs   1.15
_refine_ls_hydrogen_treatment    'H atoms'
_refine_ls_number_parameters     589
_refine_ls_number_reflns         5558
_refine_ls_R_factor_obs          .0567
_refine_ls_shift/esd_max         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w=1/[\s^2^|F~o~| + 0.0008F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0586
_reflns_number_observed          5558
_reflns_number_total             9907
_reflns_observed_criterion       F~o~>4\s(F~o~)
_cod_data_source_file            hh1018.cif
_cod_data_source_block           hh1018_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/[\s^2^|F~o~| +
0.0008F~o~^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~o~| + 0.0008F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        6662(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2010035