Long-Range Ferromagnetism in Nickel Based Hybrid Structure with Semiconductor Behavior
Mandal, Sukhendu; M, Prabu; Bandyopadhyay, Arkamita; Mukherjee, Prashanta; Nath, Ramesh Chandra; Pati, Swapan; Chemical Communications  (2019) –; doi:10.1039/C8CC09840A

data_7123204
_publ_section_title
;
 Long-Range Ferromagnetism in Nickel Based Hybrid Structure with
 Semiconductor Behavior
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC09840A
_journal_year                    2019
_chemical_formula_sum            'C57 H41 N6 Ni1.5 O10.5'
_chemical_formula_weight         1066.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-07-09 deposited with the CCDC.    2019-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.7110(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6003(2)
_cell_length_b                   18.6486(5)
_cell_length_c                   34.7689(9)
_cell_measurement_reflns_used    51299
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.324
_cell_measurement_theta_min      2.359
_cell_volume                     5538.2(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '\f and \w scans'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'sealed tube'
_diffrn_measurement_method       'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0881
_diffrn_reflns_av_unetI/netI     0.0899
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            51299
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.324
_diffrn_reflns_theta_min         2.359
_diffrn_source                   x-ray
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            cyan
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             2204
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.189
_refine_diff_density_min         -1.567
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     689
_refine_ls_number_reflns         13628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0695
_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^)+(0.1293P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1872
_refine_ls_wR_factor_ref         0.2122
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8406
_reflns_number_total             13628
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc09840a2.cif
_cod_data_source_block           compound1
_cod_original_formula_sum        'C57 H41 N6 Ni1.50 O10.50'
_cod_database_code               7123204
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.869
_shelx_estimated_absorpt_t_max   0.972
_shelx_res_checksum              74435
_shelx_hkl_checksum              37642