#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/32/4313236.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4313236
loop_
_publ_author_name
'Sumit Bhaduri'
'Anastasios J. Tasiopoulos'
'Milissa A. Bolcar'
'Khalil A. Abboud'
'William E. Streib'
'George Christou'
_publ_section_title
;
 Symmetric and Asymmetric Dinuclear Manganese(IV) Complexes Possessing a
 [MnIV2(μ-O)2(μ-O2CMe)]3+ Core and Terminal Cl-Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1483
_journal_page_last               1492
_journal_paper_doi               10.1021/ic020570v
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C22 H23 Cl Mn2 N6 O12'
_chemical_formula_weight         708.787
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method
'minor manual editing of SDT2CIF v. 1.2 BETA  output'
_cell_angle_alpha                108.236(9)
_cell_angle_beta                 105.846(10)
_cell_angle_gamma                106.568(9)
_cell_formula_units_Z            2
_cell_length_a                   11.907(2)
_cell_length_b                   12.376(2)
_cell_length_c                   10.9856(18)
_cell_measurement_temperature    103
_cell_volume                     1352.0(4)
_computing_cell_refinement       'XTEL, local package'
_computing_data_collection       'NPS, local program'
_computing_data_reduction        'XTEL, local package'
_computing_molecular_graphics    'XTEL, local package'
_computing_publication_material  'XTEL, local package'
_computing_structure_refinement  'XTEL, local package'
_computing_structure_solution    MULTAN78
_diffrn_ambient_temperature      103
_diffrn_measurement_device_type  'refurbished Picker diffractometer'
_diffrn_measurement_method       'θ/2θ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.108
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       -0.1863E-6
_refine_ls_extinction_expression
;
Larson, A. C. (1967).  Acta Cryst. 23, p. 664.  Eq. (3)
;
_refine_ls_extinction_method     Zachariasen
_refine_ls_matrix_type           full
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w⁻¹=σ²(F)+(.07F)²
_refine_ls_weighting_scheme      calc
_cod_data_source_file            ic020570v_2.cif
_cod_data_source_block           MSC93197=Compound2
_cod_original_formula_sum        'C22 H23 Cl1 Mn2 N6 O12'
_cod_database_code               4313236
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_disorder_assembly
MN1 MN 0.3248 0.6189 0.2871 0.0132 Uani 1 0 .
MN2 MN 0.1048 0.4664 0.2691 0.0133 Uani 1 0 .
O3 O 0.2713 0.4808 0.3146 0.0153 Uani 1 0 .
O4 O 0.157 0.58 0.2031 0.0158 Uani 1 0 .
O5 O 0.506 0.6583 0.3827 0.0198 Uani 1 0 .
CL6 CL -0.0949 0.4612 0.2158 0.0191 Uani 1 0 .
O7 O 0.3313 0.7265 0.4638 0.0167 Uani 1 0 .
C8 C 0.2513 0.6935 0.5157 0.0171 Uani 1 0 .
O9 O 0.1537 0.5902 0.4554 0.0161 Uani 1 0 .
C10 C 0.2722 0.7808 0.6571 0.0225 Uani 1 0 .
N11 N 0.3754 0.7623 0.2305 0.014 Uani 1 0 .
C12 C 0.3912 0.8796 0.3027 0.0181 Uani 1 0 .
C13 C 0.423 0.9699 0.2547 0.0221 Uani 1 0 .
C14 C 0.4387 0.9388 0.1302 0.0258 Uani 1 0 .
C15 C 0.4223 0.8181 0.0553 0.0213 Uani 1 0 .
C16 C 0.3899 0.7311 0.1073 0.0161 Uani 1 0 .
C17 C 0.3665 0.5991 0.0367 0.0158 Uani 1 0 .
C18 C 0.3736 0.5449 -0.0905 0.0177 Uani 1 0 .
C19 C 0.3455 0.4195 0.8525 0.0208 Uani 1 0 .
C20 C 0.3145 0.3496 0.9246 0.0203 Uani 1 0 .
C21 C 0.3101 0.4075 0.0514 0.0172 Uani 1 0 .
N22 N 0.3351 0.5298 0.1061 0.015 Uani 1 0 .
N23 N 0.0323 0.3195 0.0849 0.0146 Uani 1 0 .
C24 C 0.014 0.3285 0.9623 0.019 Uani 1 0 .
C25 C 0.9482 0.2243 0.8368 0.021 Uani 1 0 .
C26 C 0.8994 0.1084 0.8355 0.0242 Uani 1 0 .
C27 C 0.9183 0.0996 0.962 0.0208 Uani 1 0 .
C28 C 0.9844 0.2058 0.0848 0.0174 Uani 1 0 .
C29 C 0.0058 0.2085 0.225 0.0179 Uani 1 0 .
C30 C 0.9713 0.1048 0.2509 0.0251 Uani 1 0 .
C31 C -0.001 0.1203 0.3881 0.0289 Uani 1 0 .
C32 C 0.059 0.2377 0.4943 0.0244 Uani 1 0 .
C33 C 0.0885 0.3395 0.4633 0.0204 Uani 1 0 .
N34 N 0.0628 0.3252 0.331 0.0166 Uani 1 0 .
N35 N 0.7249 0.9335 0.4523 0.0219 Uani 1 0 .
O36 O 0.7185 0.8646 0.3409 0.0529 Uani 1 0 .
O37 O 0.6615 0.8889 0.5142 0.0297 Uani 1 0 .
O38 O 0.7943 1.0467 0.5088 0.0343 Uani 1 0 .
N39 N 0.3499 0.1911 0.146 0.0425 Uani 1 0 .
O40 O 0.4656 0.2501 0.2062 0.0326 Uani 1 0 .
O41 O 0.2752 0.2051 0.2022 0.0654 Uani 1 0 .
O42 O 0.3052 0.1128 0.018 0.056 Uani 1 0 .
O43 O 0.5935 0.4936 0.4112 0.0279 Uani 1 0 .
H1 H 0.5583 0.7304 0.4237 0.0623 Uiso 1 0 .
H2 H 0.5235 0.6117 0.3893 0.0645 Uiso 1 0 .
H3 H 0.3591 0.7989 0.7152 0.0519 Uiso 1 0 .
H4 H 0.2584 0.8457 0.6473 0.04 Uiso 1 0 .
H5 H 0.2171 0.7448 0.6869 0.0259 Uiso 1 0 .
H6 H 0.3795 0.9004 0.3892 0.034 Uiso 1 0 .
H7 H 0.4338 1.0525 0.3086 0.0286 Uiso 1 0 .
H8 H 0.456 0.9975 0.0978 0.016 Uiso 1 0 .
H9 H 0.4358 0.7984 0.9774 0.0232 Uiso 1 0 .
H10 H 0.3989 0.5916 0.8677 0.0212 Uiso 1 0 .
H11 H 0.3471 0.3856 -0.2337 0.0202 Uiso 1 0 .
H12 H 0.2946 0.2638 -0.1139 0.0261 Uiso 1 0 .
H13 H 0.2949 0.3694 0.1083 0.0293 Uiso 1 0 .
H14 H 0.0494 0.4025 0.9685 0.0333 Uiso 1 0 .
H15 H -0.0641 0.2319 -0.2381 0.0187 Uiso 1 0 .
H16 H 0.8476 0.034 0.7448 0.0222 Uiso 1 0 .
H17 H 0.8869 0.0274 0.9626 0.0281 Uiso 1 0 .
H18 H 0.9255 0.0271 0.1734 0.0268 Uiso 1 0 .
H19 H 0.9754 0.0578 0.4037 0.0603 Uiso 1 0 .
H20 H 0.0804 0.2528 0.5882 0.0205 Uiso 1 0 .
H21 H 0.1324 0.417 0.5294 0.0068 Uiso 1 0 .
H22 H 0.5431 0.4112 0.354 0.0735 Uiso 1 0 .
H23 H 0.6257 0.4978 0.4915 0.056 Uiso 1 0 .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
MN Mn 0.295 0.729 'International Tables Vol. IV (1974) Table 2.2B'
CL Cl 0.132 0.159 'International Tables Vol. IV (1974) Table 2.2B'
O O 0.008 0.006 'International Tables Vol. IV (1974) Table 2.2B'
N N 0.004 0.003 'International Tables Vol. IV (1974) Table 2.2B'
C C 0.002 0.002 'International Tables Vol. IV (1974) Table 2.2B'
H H 0 0 'International Tables Vol. IV (1974) Table 2.2B'
