Modulation of the magnetic dynamics of pentagonal-bipyramidal Co(II) complexes by fine-tuning the coordination microenvironment.
Qin, Yuanyuan; Wu, Yuewei; Luo, Shuchang; Xi, Jing; Guo, Yan; Ding, Yi; Zhang, Jun; Liu, Xiangyu; Dalton transactions (Cambridge, England : 2003)  (2022) –; doi:10.1039/d2dt02345h

data_7711624
_publ_section_title
;
 Modulation of the magnetic dynamics of pentagonal-bipyramidal Co(II)
 complexes by fine-tuning the coordination microenvironment.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d2dt02345h
_journal_year                    2022
_chemical_formula_sum            'C13 H19 Co N7 O9'
_chemical_formula_weight         476.28
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-11-09 deposited with the CCDC.	2022-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.807(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.0546(12)
_cell_length_b                   8.0594(5)
_cell_length_c                   15.2612(10)
_cell_measurement_reflns_used    4502
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.494
_cell_measurement_theta_min      2.55
_cell_volume                     1964.5(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bryker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30050
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         2.550
_exptl_absorpt_coefficient_mu    0.937
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_description       block
_exptl_crystal_F_000             980
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0417
_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^)+(0.0509P)^2^+1.7323P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1145
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3663
_reflns_number_total             4502
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02345h2.cif
_cod_data_source_block           mo_wy18_0ma_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7711624
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              14792
_shelx_hkl_checksum              19928