A Family of Layered Chiral Porous Magnets Exhibiting Tunable Ordering Temperatures
Matteo Atzori; Samia Benmansour; Guillermo Mínguez Espallargas; Miguel Clemente-León; Alexandre Abhervé; Patricia Gómez-Claramunt; Eugenio Coronado; Flavia Artizzu; Elisa Sessini; Paola Deplano; Angela Serpe; Maria Laura Mercuri; Carlos J. Gómez García; Inorganic Chemistry 52 (2013) 10031–10040; doi:10.1021/ic4013284

data_4335886
_publ_section_title
;
 A Family of Layered Chiral Porous Magnets Exhibiting Tunable Ordering
 Temperatures
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10031
_journal_page_last               10040
_journal_paper_doi               10.1021/ic4013284
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C34 H36 Cl6 Cr Mn N O12'
_chemical_formula_weight         970.28
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 101.476(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   13.776(5)
_cell_length_b                   23.339(5)
_cell_length_c                   16.833(5)
_cell_measurement_reflns_used    1580
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.4535
_cell_measurement_theta_min      3.0058
_cell_volume                     5304(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.0267
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) x-ray Source'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1985
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11965
_diffrn_reflns_theta_full        25.13
_diffrn_reflns_theta_max         25.13
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.791
_exptl_absorpt_correction_T_max  0.9767
_exptl_absorpt_correction_T_min  0.9322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_description       prism
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.092
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.302
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         11965
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.309
_refine_ls_R_factor_all          0.2755
_refine_ls_R_factor_gt           0.1584
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4282
_refine_ls_wR_factor_ref         0.4721
_reflns_number_gt                4553
_reflns_number_total             11965
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4013284_si_004.cif
_cod_data_source_block           shelxl
_cod_database_code               4335886