<i>fac</i>-[Bis(dimethylphosphino)methane]bromotricarbonylmanganese(I) and -rhenium(I)
Mague, J.T.; Acta Crystallographica Section C 50 (1994) 1391–1394; doi:10.1107/S0108270193014039

data_2010021
_publ_section_title
;
 <i>fac</i>-[Bis(dimethylphosphino)methane]bromotricarbonylmanganese(I)
 and -rhenium(I)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1391
_journal_page_last               1394
_journal_paper_doi               10.1107/S0108270193014039
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C8 H14 Br1 Mn1 O3 P2'
_chemical_formula_sum            'C8 H14 Br Mn O3 P2'
_chemical_formula_weight         354.99
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.3329(7)
_cell_length_b                   11.199(2)
_cell_length_c                   12.3720(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      16.66
_cell_measurement_theta_min      11.77
_cell_volume                     1431.7(3)
_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       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1637
_diffrn_reflns_theta_max         26.0
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_time  120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    3.86
_exptl_absorpt_correction_T_max  0.9984
_exptl_absorpt_correction_T_min  0.8208
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.65
_exptl_crystal_description       block
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.771
_refine_diff_density_min         -0.651
_refine_ls_goodness_of_fit_obs   1.204
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1295
_refine_ls_R_factor_obs          0.027
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F/[\s(I)^2^ + (0.04F^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.037
_reflns_number_observed          1295
_reflns_number_total             1637
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            cr1086.cif
_cod_data_source_block           cr1086_structure_1_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4F/[\s(I)^2^ + (0.04F^2^)^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 4F/[\s(I)^2^ +
(0.04F^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1431.7(5)
_cod_original_formula_sum        'C8 H14 Br1 Mn1 O3 P2'
_cod_database_code               2010021