Pentacarbonyliodomanganese(I)
Blake, A. J.; Johnson, B. F. G.; Sieker, A.; Acta Crystallographica Section C 48 (1992) 1708–1709; doi:10.1107/S0108270192005559

data_2000638
_publ_section_title
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 Pentacarbonyliodomanganese(I)
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_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1708
_journal_page_last               1709
_journal_paper_doi               10.1107/S0108270192005559
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C5 I Mn O5'
_chemical_formula_weight         321.9
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_type_scat_source           Inlaid
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.4783(15)
_cell_length_b                   10.810(3)
_cell_length_c                   10.731(3)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      12
_cell_volume                     867.5(4)
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    'SHELXTL-Plus (Siemens, 1990)'
_diffrn_measurement_device       'Stoe Stadi-4 four-circle'
_diffrn_measurement_method       '\w-2\q (learnt profile)'
_diffrn_radiation_type           MoK\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       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1471
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.058
_exptl_absorpt_correction_T_max  0.456
_exptl_absorpt_correction_T_min  0.394
_exptl_absorpt_correction_type   \y-scans
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.465
_exptl_crystal_description       Column
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.21
_refine_ls_extinction_coef       9E-5(5)
_refine_ls_extinction_method     'F* = F(1+0.002\cF^2^/sin2\q)^0.25^'
_refine_ls_goodness_of_fit_obs   0.68
_refine_ls_number_parameters     36
_refine_ls_number_reflns         308
_refine_ls_R_factor_obs          0.0117
_refine_ls_shift/esd_max         0.034
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.00042F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0163
_reflns_number_observed          308
_reflns_observed_criterion       F>=4.0\s(F)
_cod_data_source_file            ha1007.cif
_cod_data_source_block           ha1007a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.00042F^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)+0.00042F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        867.5
_cod_original_formula_sum        'C5 I1 Mn1 O5'
_cod_database_code               2000638