Polar Ferromagnetic Metal by Intercalation of Metal‒Amine Complexes
Zheng, Huafei; Wilfong, Brandon C.; Hickox-Young, Daniel; Rondinelli, James M.; Zavalij, Peter Y.; Rodriguez, Efrain E.; Chemistry of Materials  (2021) –; doi:10.1021/acs.chemmater.1c00540

data_4003965
_publ_section_title
;
 Polar Ferromagnetic Metal by Intercalation of Metal--Amine Complexes
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.1c00540
_journal_year                    2021
_chemical_formula_moiety         '2(C6 H24 Co N6), C2 H8 N2, 4(Cl), +solv'
_chemical_formula_sum            'C15.91 H56 Cl4 Co2 N14'
_chemical_formula_weight         703.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL & ZCIF'
_cell_angle_alpha                90
_cell_angle_beta                 100.3681(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.4529(14)
_cell_length_b                   8.7631(4)
_cell_length_c                   23.7869(10)
_cell_measurement_reflns_used    9593
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.3
_cell_volume                     6859.3(5)
_computing_cell_refinement       'Apex2, Saint (Bruker, 2012)'
_computing_data_collection       'Apex2 (Bruker, 2012)'
_computing_data_reduction        'Apex2, Saint'
_computing_molecular_graphics    'Olex2 (Dolomanov, 2009)'
_computing_publication_material  'Apex2, SHELXL, Platon (Spek, 2015)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015c)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Apex II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_measurement_specimen_support 'MiTeGen loop'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      -0.0002270
_diffrn_orient_matrix_UB_12      -0.0982474
_diffrn_orient_matrix_UB_13      -0.0214512
_diffrn_orient_matrix_UB_21      0.0298881
_diffrn_orient_matrix_UB_22      0.0097418
_diffrn_orient_matrix_UB_23      0.0008689
_diffrn_orient_matrix_UB_31      0.0054898
_diffrn_orient_matrix_UB_32      -0.0572275
_diffrn_orient_matrix_UB_33      0.0369536
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            47592
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.741
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.309
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Krause et al, 2015)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2972
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.091
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.066
_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     481
_refine_ls_number_reflns         7890
_refine_ls_number_restraints     721
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0367
_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^)+(0.0350P)^2^+13.6390P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0938
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6431
_reflns_number_total             7890
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm1c00540_si_004.cif
_cod_data_source_block           UM3417b
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4003965
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.687
_shelx_estimated_absorpt_t_max   0.891
_shelx_res_checksum              72666
_shelx_hkl_checksum              7147