Synthetic, structural, spectroscopic and theoretical study of a Mn(III)-Cu(II) dimer containing a Jahn-Teller compressed Mn ion.
Berg, Nelly; Hooper, Thomas N.; Liu, Junjie; Beedle, Christopher C.; Singh, Saurabh Kumar; Rajaraman, Gopalan; Piligkos, Stergios; Hill, Stephen; Brechin, Euan K.; Jones, Leigh F.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 207–216; doi:10.1039/c2dt31995k

data_7022206
_publ_section_title
;
 Synthetic, structural, spectroscopic and theoretical study of a
 Mn(III)-Cu(II) dimer containing a Jahn-Teller compressed Mn ion.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              207
_journal_page_last               216
_journal_paper_doi               10.1039/c2dt31995k
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C46 H42 Cl Cu Mn N4 O9'
_chemical_formula_weight         948.77
_chemical_name_common            (CuMn(L)2(py)4)(ClO4).EtOH
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.99(3)
_cell_angle_beta                 100.99(3)
_cell_angle_gamma                101.10(3)
_cell_formula_units_Z            2
_cell_length_a                   10.686(2)
_cell_length_b                   12.392(3)
_cell_length_c                   17.360(4)
_cell_measurement_reflns_used    3884
_cell_measurement_temperature    149.9
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.8933
_cell_volume                     2177.3(9)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
;
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      149.9
_diffrn_detector_area_resol_mean 16.1048
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
1 omega -53.00 44.00 1.0000 25.0000
omega____ theta____ kappa____ phi______ frames
- 18.6403 -37.0000 30.0000 97

2 omega -9.00 30.00 1.0000 25.0000
omega____ theta____ kappa____ phi______ frames
- 18.6403 77.0000 -60.0000 39

3 omega -10.00 34.00 1.0000 25.0000
omega____ theta____ kappa____ phi______ frames
- 18.6403 77.0000 60.0000 44

4 omega -9.00 76.00 1.0000 25.0000
omega____ theta____ kappa____ phi______ frames
- 18.6403 77.0000 -180.0000 85

5 omega -51.00 44.00 1.0000 25.0000
omega____ theta____ kappa____ phi______ frames
- 18.6403 -37.0000 -90.0000 95

6 omega 59.00 86.00 1.0000 25.0000
omega____ theta____ kappa____ phi______ frames
- 18.6403 37.0000 -150.0000 27

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0573919000
_diffrn_orient_matrix_UB_12      -0.0129983000
_diffrn_orient_matrix_UB_21      -0.0137558000
_diffrn_orient_matrix_UB_22      0.0523564000
_diffrn_orient_matrix_UB_23      -0.0060158000
_diffrn_orient_matrix_UB_31      -0.0365215000
_diffrn_orient_matrix_UB_32      -0.0246857000
_diffrn_orient_matrix_UB_33      -0.0391602000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17658
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.8933
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             978
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         7945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1243
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0561P)^2^+2.9772P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1653
_reflns_number_gt                4906
_reflns_number_total             7945
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31995k.txt
_cod_data_source_block           nb135a-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2177.2(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7022206