Tuning of Spin Crossover Properties in a Series of Mononuclear Cobalt(II) Complexes Based on Macrocyclic Tetradentate Ligand and Pseudohalide Coligands
Ghosh, Subrata; Selvamani, S.; Kamilya, Sujit; Mehta, Sakshi; Mondal, Abhishake; Dalton Transactions  (2020) –; doi:10.1039/D0DT02546A

data_7705196
_publ_section_title
;
 Tuning of Spin Crossover Properties in a Series of Mononuclear Cobalt(II)
 Complexes Based on Macrocyclic Tetradentate Ligand and Pseudohalide
 Coligands
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D0DT02546A
_journal_year                    2020
_chemical_formula_sum            'C30 H32 Co N10'
_chemical_formula_weight         591.58
_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'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-05-15 deposited with the CCDC.	2020-08-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.0870(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3379(2)
_cell_length_b                   12.6230(2)
_cell_length_c                   18.7965(4)
_cell_measurement_reflns_used    6235
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.31
_cell_measurement_theta_min      2.29
_cell_volume                     2972.16(9)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'CrystalMaker 10.4.2'
_computing_publication_material  'Encifer (Allen et al, 2004)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_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  0.0594
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            48238
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.599
_diffrn_reflns_theta_min         2.291
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_description       Block
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.335
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         9010
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0559P)^2^+0.2484P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1247
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5288
_reflns_number_total             9010
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02546a2.cif
_cod_data_source_block           Complex3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7705196
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.635
_shelx_estimated_absorpt_t_max   0.775
_shelx_res_checksum              72880