Deciphering the influence of structural distortions on the uniaxial magnetic anisotropy of pentagonal bipyramidal Ni(ii) complexes.
Dey, Mamon; Mudoi, Prashurya Pritam; Choudhury, Anup; Sarma, Bipul; Gogoi, Nayanmoni; Chemical communications (Cambridge, England) 55 (2019) 11547–11550; doi:10.1039/c9cc05032a

data_7125397
_publ_section_title
;
 Deciphering the influence of structural distortions on the uniaxial
 magnetic anisotropy of pentagonal bipyramidal Ni(ii) complexes.
;
_journal_issue                   77
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11547
_journal_page_last               11550
_journal_paper_doi               10.1039/c9cc05032a
_journal_volume                  55
_journal_year                    2019
_chemical_formula_sum            'C13 H15 N9 Ni O4 S2'
_chemical_formula_weight         484.08
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-06-26 deposited with the CCDC.	2019-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                65.786(6)
_cell_angle_beta                 84.967(7)
_cell_angle_gamma                71.813(6)
_cell_formula_units_Z            2
_cell_length_a                   8.758(4)
_cell_length_b                   11.248(5)
_cell_length_c                   12.524(6)
_cell_measurement_reflns_used    6073
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.99
_cell_measurement_theta_min      2.46
_cell_volume                     1067.8(9)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0730
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10441
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.776
_diffrn_reflns_theta_min         2.450
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.142
_exptl_absorpt_correction_T_max  0.9200
_exptl_absorpt_correction_T_min  0.8307
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         5086
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0625P)^2^+1.3010P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1493
_refine_ls_wR_factor_ref         0.1635
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3572
_reflns_number_total             5086
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc05032a2.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        1067.9(9)
_cod_database_code               7125397
_shelx_estimated_absorpt_t_min   0.771
_shelx_estimated_absorpt_t_max   0.795
_shelxl_version_number           2013-3
_shelx_res_checksum              83815