Double Interpenetration in a Chiral Three-Dimensional Magnet with a (10,3)-a Structure.
Grancha, Thais; Mon, Marta; Lloret, Francesc; Ferrando-Soria, Jesús; Journaux, Yves; Pasán, Jorge; Pardo, Emilio; Inorganic chemistry 54 (2015) 8890–8892; doi:10.1021/acs.inorgchem.5b01738

data_4344106
_publ_section_title
;
 Double Interpenetration in a Chiral Three-Dimensional Magnet with a
 (10,3)-a Structure.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8890
_journal_page_last               8892
_journal_paper_doi               10.1021/acs.inorgchem.5b01738
_journal_volume                  54
_journal_year                    2015
_chemical_absolute_configuration rm
_chemical_formula_sum            'C200 H274 Cu6 Mn4 N16 O47 S6'
_chemical_formula_weight         4447.59
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.310(6)
_cell_length_b                   28.430(6)
_cell_length_c                   30.556(6)
_cell_measurement_temperature    100(2)
_cell_volume                     23724(9)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'MxCube (ESRF, 2006)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9.6
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.615
_diffrn_measurement_device_type  'Single-axis HUBER diffractometer'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_detector       'ADSC Q210r CCD (binned mode)'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_wavelength     0.7389
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_laue_measured_fraction_full 0.990
_diffrn_reflns_laue_measured_fraction_max 0.615
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            161086
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.615
_diffrn_reflns_theta_full        21.860
_diffrn_reflns_theta_max         25.961
_diffrn_reflns_theta_min         1.004
_diffrn_source                   synchrotron
_diffrn_source_type              'ESRF-CRG BM16'
_exptl_absorpt_coefficient_mu    0.946
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_description       prism
_exptl_crystal_F_000             9276
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.565
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.172
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.07(3)
_refine_ls_extinction_coef       0.0093(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2235
_refine_ls_number_reflns         26156
_refine_ls_number_restraints     4297
_refine_ls_restrained_S_all      1.947
_refine_ls_R_factor_all          0.1562
_refine_ls_R_factor_gt           0.1503
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3997
_refine_ls_wR_factor_ref         0.4130
_reflns_Friedel_coverage         0.863
_reflns_friedel_fraction_full    0.993
_reflns_friedel_fraction_max     0.604
_reflns_number_gt                23798
_reflns_number_total             26156
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b01738_si_001.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 4344106.cif.'
_cod_original_cell_volume        23724(8)
_cod_database_code               4344106