A heteroleptic diradical Cr(iii) complex with extended spin delocalization and large intramolecular magnetic exchange.
Ma, Xiaozhou; Suturina, Elizaveta A.; Rouzières, Mathieu; Wilhelm, Fabrice; Rogalev, Andrei; Clérac, Rodolphe; Dechambenoit, Pierre; Chemical communications (Cambridge, England) 56 (2020) 4906–4909; doi:10.1039/d0cc00548g

data_7126262
_publ_section_title
;
 A heteroleptic diradical Cr(iii) complex with extended spin
 delocalization and large intramolecular magnetic exchange.
;
_journal_issue                   36
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4906
_journal_page_last               4909
_journal_paper_doi               10.1039/d0cc00548g
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C39 H23 Cr N9, 3(C F3 O3 S), C4 H10 O'
_chemical_formula_sum            'C46 H33 Cr F9 N9 O10 S3'
_chemical_formula_weight         1190.99
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-09-19 deposited with the CCDC.	2020-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                72.344(4)
_cell_angle_beta                 83.075(4)
_cell_angle_gamma                86.981(4)
_cell_formula_units_Z            2
_cell_length_a                   10.6856(11)
_cell_length_b                   13.1212(12)
_cell_length_c                   18.0622(18)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      22.00
_cell_measurement_theta_min      2.37
_cell_volume                     2395.2(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Intrinsic Phasing (Bruker)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II Quasar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1072
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            134816
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        23.339
_diffrn_reflns_theta_max         23.339
_diffrn_reflns_theta_min         1.190
_diffrn_source                   'Incoatec microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.475
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1210
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.626
_refine_diff_density_min         -1.190
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         6907
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1309
_refine_ls_R_factor_gt           0.1036
_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^)+(0.1815P)^2^+16.7381P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2912
_refine_ls_wR_factor_ref         0.3183
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5191
_reflns_number_total             6907
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc00548g2.cif
_cod_data_source_block           shelx_CCDC3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7126259--7126262.cif.
;
_cod_database_code               7126262
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.871
_shelx_estimated_absorpt_t_max   0.995
_shelx_res_checksum              41322
_shelx_hkl_checksum              76628