[CpMoCl(PMe~3~)~3~][BF~4~] and [Cp*MoCl(PMe~3~)~3~][PF~6~]
Fettinger, J. C.; Kraatz, H.-B.; Poli, R.; Rheingold, A. L.; Acta Crystallographica Section C 51 (1995) 364–367; doi:10.1107/S010827019400898X

data_2003237
_publ_section_title
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 [CpMoCl(PMe~3~)~3~][BF~4~] and [Cp*MoCl(PMe~3~)~3~][PF~6~]
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_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              364
_journal_page_last               367
_journal_paper_doi               10.1107/S010827019400898X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C14 H32 B1 Cl1 F4 Mo1 P3'
_chemical_formula_sum            'C14 H32 B Cl F4 Mo P3'
_chemical_formula_weight         511.52
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 108.350(12)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   13.364(2)
_cell_length_b                   12.991(2)
_cell_length_c                   13.548(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      16.9
_cell_measurement_theta_min      10.0
_cell_volume                     2232.5(6)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3044
_diffrn_reflns_theta_max         22.43
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.93
_exptl_absorpt_correction_T_max  0.9974
_exptl_absorpt_correction_T_min  0.6722
_exptl_absorpt_correction_type   'empirical, \y scans (4 reflections)'
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       block
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.76
_refine_diff_density_min         -0.75
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.051
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2196
_refine_ls_R_factor_all          0.074
_refine_ls_R_factor_obs          0.052
_refine_ls_shift/esd_max         0.004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0005F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.066
_refine_ls_wR_factor_obs         0.056
_reflns_number_observed          2196
_reflns_number_total             2901
_reflns_observed_criterion       I~net~>1.5\s(I~net~)
_cod_data_source_file            bk1037.cif
_cod_data_source_block           bk1037_structure_1_of_2
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0005F^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) +
0.0005F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2232.4(6)
_cod_original_formula_sum        'C14 H32 B1 Cl1 F4 Mo1 P3'
_cod_database_code               2003237