Dimanganese octacarbonyl compounds with bridging cyclohexylphosphanes
Flörke, U.; Haupt, H.-J.; Acta Crystallographica Section C 49 (1993) 374–376; doi:10.1107/S0108270192010631

data_2002001
_publ_section_title
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 Dimanganese octacarbonyl compounds with bridging cyclohexylphosphanes
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_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              374
_journal_page_last               376
_journal_paper_doi               10.1107/S0108270192010631
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C32 H44 Mn2 O8 P2'
_chemical_formula_weight         728.5
_chemical_name_systematic
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Bis(mu-dicyclohexylphosphanido)-octacarbonyl-dimanganese
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.000(10)
_cell_angle_beta                 107.03(4)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            2
_cell_length_a                   8.668(4)
_cell_length_b                   23.157(11)
_cell_length_c                   8.961(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      15
_cell_measurement_theta_min      6
_cell_volume                     1719.8(14)
_diffrn_measurement_device       'Siemens R3m/V diffractometer'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4212
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.84
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   'empirical via \y-scans'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       prism
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.28
_refine_ls_goodness_of_fit_obs   1.776
_refine_ls_hydrogen_treatment
' H atoms fixed at idealized positions and not refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         1571
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[\s^2^(F)+0.0001F^2^]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.045
_reflns_number_observed          1571
_reflns_number_total             2041
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            na1017.cif
_cod_data_source_block           PCyc
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[\s^2^(F)+0.0001F^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)+0.0001F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2002001