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_7705913
_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_moiety         'C44 H52 F18 N10 Ni2 O16'
_chemical_formula_sum            'C44 H52 F18 N10 Ni2 O16'
_chemical_formula_weight         1436.37
_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
;
2020-10-27 deposited with the CCDC.	2020-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.226(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.0444(15)
_cell_length_b                   13.4321(11)
_cell_length_c                   25.498(2)
_cell_measurement_reflns_used    7731
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      2739
_cell_measurement_theta_min      2.29
_cell_volume                     6081.9(9)
_computing_cell_refinement       'APEX II software'
_computing_data_collection       'APEX II software'
_computing_data_reduction        'APEX II software'
_computing_molecular_graphics    Mercury
_computing_publication_material  publcif
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SHELXT-2014
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Smart APEX II'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            26554
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.835
_diffrn_reflns_theta_min         1.623
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_description       block
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.860
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.222
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7207
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0482
_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^)+(0.0602P)^2^+17.2694P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1313
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5766
_reflns_number_total             7207
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03184d2.cif
_cod_data_source_block           dr2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        6081.8(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7705913
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.567
_shelx_estimated_absorpt_t_max   0.852
_shelx_res_checksum              8294