Single-ion magnetism in novel Btp-based cobalt complexes of different charge.
Rama-Martínez, Gustavo; Osorio-Celis, Marcelo; Sabater-Algarra, Yolanda; Sánchez-Brunete, Diego; Llamas-Saiz, Antonio L; Quirós-Díez, Eugenia P; Vázquez, M Eugenio; Vázquez López, Miguel; Giménez López, María Del Carmen; Dalton transactions (Cambridge, England : 2003) 53 (2024) 18515–18527; doi:10.1039/d4dt02338b

data_7717481
_publ_section_title
;
 Single-ion magnetism in novel Btp-based cobalt complexes of different
 charge.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18515
_journal_page_last               18527
_journal_paper_doi               10.1039/d4dt02338b
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C42 H54 Co N14 O8, 2(Cl O4), 2[C H4 O]'
_chemical_formula_sum            'C44 H62 Cl2 Co N14 O18'
_chemical_formula_weight         1204.90
_chemical_name_common            'DS-2 - 20GLA002'
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2024-09-19 deposited with the CCDC.	2024-10-04 downloaded from the CCDC.
;
_cell_angle_alpha                70.5260(10)
_cell_angle_beta                 76.1110(10)
_cell_angle_gamma                70.2810(10)
_cell_formula_units_Z            2
_cell_length_a                   12.4084(3)
_cell_length_b                   15.0996(4)
_cell_length_c                   17.2362(5)
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      29.8940
_cell_measurement_theta_min      2.5330
_cell_volume                     2836.36(13)
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker APEX3 software'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'ORTEP 2014.1 (Farrugia, 2012)'
_computing_publication_material  'IUCr Journals printCIF'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON-III C14'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            99182
_diffrn_reflns_theta_full        30.07
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         2.21
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_exptl_absorpt_coefficient_mu    0.477
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1186
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.171
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.099
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.438
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     734
_refine_ls_number_reflns         16592
_refine_ls_number_restraints     465
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0297P)^2^+1.8129P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0929
_reflns_number_gt                12807
_reflns_number_total             16592
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02338b2.cif
_cod_data_source_block           20GLA002
_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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7717479--7717481.cif.
;
_cod_database_code               7717481
_shelx_res_checksum              66746
_shelx_hkl_checksum              7779
_shelx_fab_checksum              62778