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

data_2002000
_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            'C20 H24 Mn2 O8 P2'
_chemical_formula_weight         564.2
_chemical_name_systematic
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Bis(mu-cyclohexylphosphanido)-octacarbonyl-dimanganese
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                103.120(10)
_cell_angle_beta                 115.150(10)
_cell_angle_gamma                102.190(10)
_cell_formula_units_Z            1
_cell_length_a                   8.5550(10)
_cell_length_b                   8.6040(10)
_cell_length_c                   9.8690(10)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293
_cell_measurement_theta_max      17
_cell_measurement_theta_min      7
_cell_volume                     600.14(15)
_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  0.013
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4273
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.18
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   'empirical via \y-scans'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_description       prism
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.22
_refine_ls_goodness_of_fit_obs   1.520
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2366
_refine_ls_R_factor_obs          0.024
_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         0.028
_reflns_number_observed          2366
_reflns_number_total             2765
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            na1017.cif
_cod_data_source_block           PHCyc
_cod_depositor_comments
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 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

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 
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_cod_original_cell_volume        600.1(2)
_cod_database_code               2002000