A black-box approach to the construction of metal-radical multispin systems and analysis of their magnetic properties.
Kadilenko, E. M.; Gritsan, N. P.; Tretyakov, E. V.; Fokin, S. V.; Romanenko, G. V.; Bogomyakov, A. S.; Gorbunov, D. E.; Schollmeyer, D.; Baumgarten, M.; Ovcharenko, V. I.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 16916–16927; doi:10.1039/d0dt03184d

data_7705914
_publ_section_title
;
 A black-box approach to the construction of metal-radical multispin
 systems and analysis of their magnetic properties.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16916
_journal_page_last               16927
_journal_paper_doi               10.1039/d0dt03184d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C29 H37 F12 Mn N5 O10'
_chemical_formula_weight         898.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-10-15 deposited with the CCDC.	2020-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.494(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.188(5)
_cell_length_b                   19.630(6)
_cell_length_c                   25.310(8)
_cell_measurement_reflns_used    3586
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      19.08
_cell_measurement_theta_min      2.38
_cell_volume                     8006(4)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      240(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_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_unetI/netI     0.1623
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            9719
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.220
_diffrn_reflns_theta_min         1.617
_exptl_absorpt_coefficient_mu    0.441
_exptl_absorpt_correction_T_max  0.2898
_exptl_absorpt_correction_T_min  0.2209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3672
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         9719
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.897
_refine_ls_R_factor_all          0.1895
_refine_ls_R_factor_gt           0.0795
_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^)+(0.1333P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2170
_refine_ls_wR_factor_ref         0.2661
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3620
_reflns_number_total             9719
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03184d2.cif
_cod_data_source_block           394s_tw
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7705914
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              30619