Modulated spin dynamics of [Co<sub>2</sub>] coordination helicates <i>via</i> differential strand composition.
Barrios, Leoní A; Capó, Nuria; Boulehjour, Hanae; Reta, Daniel; Tejedor, Inés; Roubeau, Olivier; Aromí, Guillem; Dalton transactions (Cambridge, England : 2003) 53 (2024) 7611–7618; doi:10.1039/d4dt00629a

data_7715610
_publ_section_title
;
 Modulated spin dynamics of [Co<sub>2</sub>] coordination helicates
 <i>via</i> differential strand composition.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7611
_journal_page_last               7618
_journal_paper_doi               10.1039/d4dt00629a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety
'(C90 H72 Co2 N18), 4(Cl O4), 0.5(C4 H10 O), 9(C H4 O), 2(H2 O)'
_chemical_formula_sum            'C101 H117 Cl4 Co2 N18 O27.5'
_chemical_formula_weight         2282.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-10-27 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.966(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.9697(11)
_cell_length_b                   18.0372(10)
_cell_length_c                   27.1574(12)
_cell_measurement_reflns_used    9068
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.96
_cell_measurement_theta_min      2.35
_cell_volume                     11209.3(10)
_computing_cell_refinement       'SAINT (Bruker)'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'SAINT (Bruker)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II QUAZAR'
_diffrn_measurement_method       '\f and \w rotation with narrow frames'
_diffrn_radiation_source         'multilayer monochromator ImuS'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            65458
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        22.985
_diffrn_reflns_theta_max         22.986
_diffrn_reflns_theta_min         1.587
_exptl_absorpt_coefficient_mu    0.474
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       rod
_exptl_crystal_F_000             4733
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.032
_refine_diff_density_max         1.920
_refine_diff_density_min         -1.119
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1508
_refine_ls_number_reflns         15564
_refine_ls_number_restraints     429
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.0935
_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^)+(0.1342P)^2^+70.9973P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2502
_refine_ls_wR_factor_ref         0.2801
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10593
_reflns_number_total             15564
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00629a2.cif
_cod_data_source_block           1963NC18_a
_cod_depositor_comments
'Adding full bibliography for 7715609--7715610.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7715610
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.935
_shelx_estimated_absorpt_t_max   0.985
_shelx_res_checksum              6133