A new modification of Hg[Mn(CO)~5~]~2~
Flörke, U.; Haupt, H.-J.; Acta Crystallographica Section C 48 (1992) 1709–1710; doi:10.1107/S010827019200581X

data_2000639
_publ_contact_author
;
Dr Ulrich Fl\"orke
Anorganische und Analytische Chemie
Universit\"at-GH Paderborn
Warburgerstr. 100
D-4790 Paderborn, FRG
;
_publ_section_title
;
 A new modification of Hg[Mn(CO)~5~]~2~
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1709
_journal_page_last               1710
_journal_paper_doi               10.1107/S010827019200581X
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         Hg[Mn(CO)~5]~2
_chemical_formula_sum            'C10 Hg Mn2 O10'
_chemical_formula_weight         590.6
_chemical_name_systematic
;
Bis-(pentacarbonylmanganese)-mercury
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_type_scat_source           'SHELXTL-PLUS (Sheldrick 1990)'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.890(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.4620(10)
_cell_length_b                   6.2780(10)
_cell_length_c                   18.720(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      18
_cell_measurement_theta_min      8
_cell_volume                     755.4(2)
_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  0.019
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3934
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    11.76
_exptl_absorpt_correction_T_max  0.41
_exptl_absorpt_correction_T_min  0.14
_exptl_absorpt_correction_type   'empirical via \y-scans'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.596
_exptl_crystal_description       prism
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.85
_refine_diff_density_min         -0.88
_refine_ls_goodness_of_fit_obs   1.543
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1491
_refine_ls_R_factor_obs          0.027
_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         0.029
_reflns_number_observed          1491
_reflns_number_total             1749
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            na1007.cif
_cod_data_source_block           m321
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15

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_cell_volume        755.4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2000639