#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/06/2000638.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000638
loop_
_publ_author_name
'Blake, A. J.'
'Johnson, B. F. G.'
'Sieker, A.'
_publ_section_title
;
 Pentacarbonyliodomanganese(I)
;
_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       'ω-2θ (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\cF²/sin2θ)^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/[σ²(F)+0.00042F²]'
_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
;
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
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
I .0 .10662(2) .75 .0254(2)
Mn .0 -.14258(7) .75 .0212(2)
C(1) .0 -.3132(5) .75 .0261(17)
O(1) .0 -.4179(3) .75 .0398(13)
C(2) -.1805(3) -.13314(18) .6274(2) .0251(7)
O(2) -.2904(3) -.12566(13) .55679(18) .0346(6)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
I Mn (2) 86.90(10)
C(2) Mn C(2A) 88.3(2)
C(2A) Mn C(2B) 91.3(2)
C(1) Mn C(2) 93.10(10)
C(2) Mn C(2B) 173.80(10)
Mn C(2) O(2) 178.1(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
I Mn 2.6940(8)
Mn C(2) 1.887(3)
C(2) O(2) 1.121(3)
Mn C(1) 1.844(5)
C(1) O(1) 1.133(6)
