Chiral Single-Chain Magnet: Helically Stacked [Mn(III)2Cu(II)] Triangles.
Shiga, Takuya; Maruyama, Kazuya; Newton, Graham N.; Inglis, Ross; Brechin, Euan K.; Oshio, Hiroki; Inorganic chemistry 53 (2014) 4272–4274; doi:10.1021/ic5002418

data_4338145
_publ_section_title
;
 Chiral Single-Chain Magnet: Helically Stacked [Mn(III)2Cu(II)] Triangles.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4272
_journal_page_last               4274
_journal_paper_doi               10.1021/ic5002418
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         '(C25 H24 Cl3 Cu Mn2 N3 O9), (C2 H6 O)'
_chemical_formula_sum            'C27 H30 Cl3 Cu Mn2 N3 O10'
_chemical_formula_weight         836.31
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           170
_space_group_name_Hall           'P 65'
_space_group_name_H-M_alt        'P 65'
_symmetry_space_group_name_Hall  'P 65'
_symmetry_space_group_name_H-M   'P 65'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
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_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   17.5632(17)
_cell_length_b                   17.5632(17)
_cell_length_c                   18.423(3)
_cell_measurement_reflns_used    590
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      17.054
_cell_measurement_theta_min      2.585
_cell_volume                     4921.5(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.802
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1523
_diffrn_reflns_av_unetI/netI     0.1788
_diffrn_reflns_Laue_measured_fraction_full 0.802
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20326
_diffrn_reflns_point_group_measured_fraction_full 0.783
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         23.295
_diffrn_reflns_theta_min         2.319
_diffrn_standards_decay_%        0
_diffrn_standards_number         46
_exptl_absorpt_coefficient_mu    1.703
_exptl_absorpt_correction_T_max  0.9350
_exptl_absorpt_correction_T_min  0.5491
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_description       Needles
_exptl_crystal_F_000             2538
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details
;
 Flack x determined using 711 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.10(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.866
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         4645
_refine_ls_number_restraints     239
_refine_ls_restrained_S_all      0.856
_refine_ls_R_factor_all          0.1362
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0208P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.1029
_reflns_Friedel_coverage         0.888
_reflns_Friedel_fraction_full    0.762
_reflns_Friedel_fraction_max     0.954
_reflns_number_gt                2282
_reflns_number_total             4645
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5002418_si_002.cif
_cod_data_source_block           P65
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4338145.cif.
;
_cod_original_cell_volume        4921.4(12)
_cod_database_code               4338145
_shelx_estimated_absorpt_t_min   0.549
_shelx_estimated_absorpt_t_max   0.935
_shelxl_version_number           2013-4
_shelx_res_checksum              10827
_shelx_hkl_checksum              9666