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_7125398
_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            'C17 H23 N11 Ni O2'
_chemical_formula_weight         472.17
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-06-26 deposited with the CCDC.	2019-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_b                   32.1592(12)
_cell_length_c                   10.0314(4)
_cell_measurement_reflns_used    4491
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.74
_cell_measurement_theta_min      2.53
_cell_volume                     10374.6(7)
_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    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0623
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.411
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_exptl_absorpt_coefficient_mu    0.780
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
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_exptl_crystal_description       Needle
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_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1076
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_refine_ls_shift/su_max          0.336
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1153P)^2^+1.2136P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1895
_refine_ls_wR_factor_ref         0.2088
_reflns_Friedel_coverage         0.000
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_reflns_number_total             6507
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc05032a2.cif
_cod_data_source_block           squeezed
_cod_original_cell_volume        10374.6(9)
_cod_original_sg_symbol_H-M      'I 41/a'
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_shelx_shelxl_version_number     2014/7
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_exptl_absorpt_special_details   SADABS
_shelx_res_checksum              41827