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_2006317
_publ_section_title
;
 \m-Bromo-\m-cyclohexylphosphido-bis(tetracarbonylmanganese) and
 \m-Bromo-\m-(pentacarbonylmanganese)phosphido-bis(tetracarbonylmanganese)
;
_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          '[Mn2 Br (CO)8 (C12 H12 P)]'
_chemical_formula_sum            'C14 H12 Br Mn2 O8 P'
_chemical_formula_weight         529.0
_chemical_name_systematic
;
 \m-bromo-\m-cyclohexylphosphido-bis(tetracarbonylmanganese)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 108.21(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.933(2)
_cell_length_b                   17.111(3)
_cell_length_c                   12.076(2)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      7.5
_cell_volume                     1949.7(7)
_computing_structure_refinement  'SHELXTL (Siemens, 1995)'
_computing_structure_solution    'SHELXTL (Siemens, 1995)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3'
_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  0.036
_diffrn_reflns_av_sigmaI/netI    0.0734
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4650
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        insignificant
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.463
_exptl_absorpt_correction_T_max  0.500
_exptl_absorpt_correction_T_min  0.461
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North, Phillips & Mathews (1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_description       prism
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.363
_refine_ls_extinction_coef       0.00026(14)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.032
_refine_ls_goodness_of_fit_obs   1.069
_refine_ls_hydrogen_treatment
'riding, except coordinates of H1 were refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         4448
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_restrained_S_obs      1.069
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_obs          .0448
_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^)+(0.0294P)^2^+1.4278P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0994
_refine_ls_wR_factor_obs         .0723
_reflns_number_observed          2319
_reflns_number_total             4450
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1213.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0294P)^2^+1.4278P] 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^)+(0.0294P)^2^+1.4278P] 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 
;
_cod_original_cell_volume        1949.7(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2006317