μ-Phenylphosphido-μ-[(pentacarbonylmanganese)phenylphosphido]-bis(tetracarbonylrhenium)
Flörke, U.; Haupt, H.-J.; Acta Crystallographica Section C 51 (1995) 1776–1778; doi:10.1107/S0108270195003969

data_2003909
_publ_section_title
\m-Phenylphosphido-\m-[(pentacarbonylmanganese)phenylphosphido]-bis(tetracarbonylrhenium)
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1776
_journal_page_last               1778
_journal_paper_doi               10.1107/S0108270195003969
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C25 H11 Mn O13 P2 Re2'
_chemical_formula_weight         1008.64
_chemical_name_systematic        'not as in title!'
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.130(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.4600(10)
_cell_length_b                   13.158(2)
_cell_length_c                   31.733(5)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      7
_cell_volume                     6022.0(14)
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_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     .71073
_diffrn_reflns_av_R_equivalents  .0346
_diffrn_reflns_av_sigmaI/netI    0.0815
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -017
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -015
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10742
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.69
_exptl_absorpt_correction_T_max  .988
_exptl_absorpt_correction_T_min  .476
_exptl_absorpt_correction_type   'empirical, \y scans'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.225
_exptl_crystal_description       prism
_exptl_crystal_F_000             3760
_exptl_crystal_size_max          .42
_exptl_crystal_size_mid          .33
_exptl_crystal_size_min          .21
_refine_diff_density_max         1.767
_refine_diff_density_min         -01.368
_refine_ls_extinction_coef       .00011(2)
_refine_ls_extinction_method     'SHELXL93 (Sheldrck, 1993)'
_refine_ls_goodness_of_fit_all   1.045
_refine_ls_goodness_of_fit_obs   1.172
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     776
_refine_ls_number_reflns         10522
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.044
_refine_ls_restrained_S_obs      1.170
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_obs          .0548
_refine_ls_shift/esd_max         .001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0531P)^2^] where P=(Fo^2^+2F~c~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1215
_refine_ls_wR_factor_obs         .1044
_reflns_number_observed          6476
_reflns_number_total             10522
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1040.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^)+(0.0531P)^2^] where P=(Fo^2^+2F~c~^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^)+(0.0531P)^2^] where P=(Fo^2^+2F~c~^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6021.9(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003909