#------------------------------------------------------------------------------
#$Date: 2018-02-04 15:32:30 +0100 (dom 04 de feb de 2018) $
#$Revision: 206163 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/11/2101146.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_2101146
loop_
_publ_author_name
'Meyer, M.'
'Paciorek, W. A.'
'Schenk, K. J.'
'Chapuis, G.'
'Depmeier, W.'
_publ_section_title
;
 Incommensurately modulated structure of γ-PAMC: new experimental
 evidence for amplitude and phase fluctuations
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              333
_journal_page_last               343
_journal_paper_doi               10.1107/S0108768193011425
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C6 H20 Cl4 Mn1 N2'
_chemical_formula_sum            'C6 H20 Cl4 Mn N2'
_chemical_formula_weight         316.98
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_Hall           '-A 2ab 2ab'
_space_group_name_H-M_alt        'A e m a'
_space_group_ssg_IT_number       64.3
_space_group_ssg_name_IT         'A b m a (\a 0 1) 0 0 0'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.414(2)
_cell_length_b                   7.289(2)
_cell_length_c                   26.803(7)
_cell_volume                     1448.5(7)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.064
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6563
_diffrn_standards_decay_%        30
_exptl_absorpt_coefficient_mu    14.01
_exptl_absorpt_correction_T_max  18.789
_exptl_absorpt_correction_T_min  1.567
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.618
_exptl_crystal_size_mid          0.612
_exptl_crystal_size_min          0.064
_refine_ls_weighting_details     'w = 1/σ²(F)'
_refine_ls_weighting_scheme      calc
_reflns_number_observed          1056
_reflns_number_total             1888
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            du0377.cif
_cod_data_source_block           du0377a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1448.5
_cod_original_formula_sum        'C6 H20 Cl4 Mn1 N2'
_cod_database_code               2101146
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z
3 x+1/2,-y+1/2,-z
4 -x,y,-z
5 -x,-y,-z
6 x+1/2,y+1/2,-z
7 -x+1/2,y+1/2,z
8 x,-y,z
9 x,y+1/2,z+1/2
10 -x+1/2,-y,z+1/2
11 x+1/2,-y,-z+1/2
12 -x,y+1/2,-z+1/2
13 -x,-y+1/2,-z+1/2
14 x+1/2,y,-z+1/2
15 -x+1/2,y,z+1/2
16 x,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mn .0 .0 .0
Cl1 .75 .75 .50870(5)
Cl2 .0419(3) .0 .09100(10)
N -.0240(10) .0 .4169(4)
C1 .072(2) .040(3) .3699(6)
C2 -.019(3) -.049(3) .3272(7)
C3 .094(3) .0 .2800(5)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Cl1 Mn Cl2 89.92(7) yes
Cl1 Mn Cl1 91.46(4) yes
N C1 C2 113(2) yes
C1 C2 C3 109(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Mn Cl1 2.6100(10) yes
Mn Cl2 2.460(3) yes
N C1 1.48(2) yes
C1 C2 1.45(3) yes
C2 C3 1.52(3) yes
N Cl2 3.6537(7) yes
N Cl2 3.226(8) yes
N Cl1 3.378(7) yes
