One-Dimensional and Two-Dimensional Anilate-Based Magnets with Inserted Spin-Crossover Complexes.
Abhervé, Alexandre; Clemente-León, Miguel; Coronado, Eugenio; Gómez-García, Carlos J; Verneret, Martin; Inorganic chemistry  (2014) 141028153405005–; doi:10.1021/ic5016803

data_4341407
_publ_section_title
;
 One-Dimensional and Two-Dimensional Anilate-Based Magnets with Inserted
 Spin-Crossover Complexes.
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              141028153405005
_journal_paper_doi               10.1021/ic5016803
_journal_year                    2014
_chemical_formula_sum            'C59 H59.5 Cl15 Cr Fe2 Mn N20.5 O13'
_chemical_formula_weight         2014.16
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                97.796(2)
_cell_angle_beta                 97.354(2)
_cell_angle_gamma                95.928(2)
_cell_formula_units_Z            2
_cell_length_a                   13.2167(3)
_cell_length_b                   16.2053(4)
_cell_length_c                   20.2599(5)
_cell_measurement_reflns_used    8176
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      27.4421
_cell_measurement_theta_min      2.9486
_cell_volume                     4231.55(18)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector_area_resol_mean 16.0267
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
'SuperNova, Single source at offset), Sapphire3'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0887
_diffrn_reflns_av_unetI/netI     0.1188
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            62029
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_min         2.955
_exptl_absorpt_coefficient_mu    1.148
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_description       prism
_exptl_crystal_F_000             2034
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.125
_refine_diff_density_min         -1.440
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1048
_refine_ls_number_reflns         19299
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1474
_refine_ls_R_factor_gt           0.0812
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1245P)^2^+7.1889P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2121
_refine_ls_wR_factor_ref         0.2649
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10919
_reflns_number_total             19299
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5016803_si_002.cif
_cod_data_source_block           shelx
_cod_original_formula_sum        'C59 H59.50 Cl15 Cr Fe2 Mn N20.50 O13'
_cod_database_code               4341407
_shelx_estimated_absorpt_t_min   0.884
_shelx_estimated_absorpt_t_max   0.924
_shelxl_version_number           2013-4
_shelx_res_checksum              96823
_shelx_hkl_checksum              12857