μ-Bromo-μ-cyclohexylphosphido-bis(tetracarbonylmanganese) and μ-Bromo-μ-(pentacarbonylmanganese)phosphido-bis(tetracarbonylmanganese)
Flörke, Ulrich; Haupt, Hans-Jürgen; Acta Crystallographica Section C 53 (1997) 876–879; doi:10.1107/S0108270197000735

data_2006318
_publ_section_title
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 \m-Bromo-\m-cyclohexylphosphido-bis(tetracarbonylmanganese) and
 \m-Bromo-\m-(pentacarbonylmanganese)phosphido-bis(tetracarbonylmanganese)
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_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              876
_journal_page_last               879
_journal_paper_doi               10.1107/S0108270197000735
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Mn3 Br H (CO)13]'
_chemical_formula_sum            'C13 H Br Mn3 O13 P'
_chemical_formula_weight         640.84
_chemical_name_systematic
;
 \m-bromo-\m-(pentacarbonylmanganese)phosphido-bis(tetracarbonylmanganese)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                81.57(2)
_cell_angle_beta                 84.59(2)
_cell_angle_gamma                74.68(2)
_cell_formula_units_Z            2
_cell_length_a                   8.735(2)
_cell_length_b                   8.9530(10)
_cell_length_c                   13.837(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      7
_cell_volume                     1030.6(4)
_computing_structure_refinement  'SHELXTL (Siemens, 1995)'
_computing_structure_solution    'SHELXTL (Siemens, 1995)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4984
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        insignificant
_diffrn_standards_interval_count 400
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    3.889
_exptl_absorpt_correction_T_max  0.652
_exptl_absorpt_correction_T_min  0.486
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North, Phillips & Mathews (1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.065
_exptl_crystal_description       prism
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.696
_refine_ls_extinction_coef       0.0037(6)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.018
_refine_ls_goodness_of_fit_obs   1.067
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4760
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_restrained_S_obs      1.067
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_obs          .0398
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0466P)^2^+0.2887P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0951
_refine_ls_wR_factor_obs         .0861
_reflns_number_observed          3612
_reflns_number_total             4760
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1213.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0466P)^2^+0.2887P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0466P)^2^+0.2887P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value '\y scans' was replaced with
the value 'psi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
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_cod_database_code               2006318