Fine-tuning the effects of auxiliary ligands on two trigonal-bipyramid cobalt(ii) complexes exhibiting field-induced slow magnetic relaxation
Hou, Xiangyang; Wang, Xiao; Liu, Xiangyu; Wang, Jijiang; Tang, Long; Ju, Ping; New Journal of Chemistry 42 (2018) 8583–; doi:10.1039/C8NJ01201F

data_7057260
_publ_section_title
;
 Fine-tuning the effects of auxiliary ligands on two trigonal-bipyramid
 cobalt(ii) complexes exhibiting field-induced slow magnetic relaxation
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8583
_journal_paper_doi               10.1039/C8NJ01201F
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C14 H14 Co N3 O6'
_chemical_formula_weight         379.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-04-02 deposited with the CCDC.
2018-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.057(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.804(2)
_cell_length_b                   9.8015(17)
_cell_length_c                   12.078(2)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      48.6740
_cell_measurement_theta_min      4.2580
_cell_volume                     1514.8(4)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
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_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
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_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8955
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.171
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_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_method    'not measured'
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_refine_ls_R_factor_all          0.0648
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0325P)^2^+0.8490P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0862
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2651
_reflns_number_total             3638
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj01201f2.cif
_cod_data_source_block           t_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7057259--7057260.cif.'
_cod_database_code               7057260
_shelx_shelxl_version_number     2014/7
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