Synthesis, crystal structures and magnetic properties of six coordination compounds constructed with pyridine iminomethyl‒TEMPO radicals and [M(hfac)2] (M = CuII and MnII)
Gao, Yan-Li; Nishihara, Sadafumi; Inoue, Katsuya; CrystEngComm 20 (2018) 2961–; doi:10.1039/C8CE00061A

data_7230625
_publ_section_title
;
 Synthesis, crystal structures and magnetic properties of six coordination
 compounds constructed with pyridine iminomethyl--TEMPO radicals and
 [M(hfac)2] (M = CuII and MnII)
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              2961
_journal_paper_doi               10.1039/C8CE00061A
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C40 H46 F12 Mn N6 O6'
_chemical_formula_weight         989.77
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc1yv4zx
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2018-04-03 deposited with the CCDC.
2018-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.6043(6)
_cell_length_b                   26.0628(11)
_cell_length_c                   10.8332(5)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.93
_cell_volume                     4688.1(3)
_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-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0325
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            39423
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.575
_exptl_absorpt_coefficient_mu    0.379
_exptl_absorpt_correction_T_max  0.9203
_exptl_absorpt_correction_T_min  0.8554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_description       block
_exptl_crystal_F_000             2036
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.029
_refine_diff_density_min         -1.183
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         4213
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0876
_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^)+(0.1474P)^2^+10.8682P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2445
_refine_ls_wR_factor_ref         0.2650
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3303
_reflns_number_total             4213
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00061a1.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7230622--7230627.cif.'
_cod_database_code               7230625
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.827
_shelx_estimated_absorpt_t_max   0.978
_shelx_res_checksum              20281