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_7715609
_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
'C82 H64 Co2 N18, 2(F6 P), F6 Si, 0.415(C7 H8), 3.756(C H4 O)'
_chemical_formula_sum            'C88.67 H82.33 Co2 F18 N18 O3.75 P2 Si'
_chemical_formula_weight         2009.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-03-01 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.53
_cell_volume                     8745.4(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX 3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 with PHOTON II detector'
_diffrn_measurement_method       'shutterless /f and /w scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 12.2.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
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_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            144366
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.930
_diffrn_reflns_theta_max         29.222
_diffrn_reflns_theta_min         2.420
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_description       rod
_exptl_crystal_F_000             4121
_exptl_crystal_size_max          0.133
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.012
_refine_diff_density_max         1.194
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.506(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1269
_refine_ls_number_reflns         21947
_refine_ls_number_restraints     250
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0450
_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^)+(0.0878P)^2^+6.0248P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1281
_reflns_Friedel_coverage         0.996
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                20567
_reflns_number_total             21947
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00629a2.cif
_cod_data_source_block           nc16b
_cod_depositor_comments
'Adding full bibliography for 7715609--7715610.cif.'
_cod_original_cell_volume        8745.3(7)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7715609
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.929
_shelx_estimated_absorpt_t_max   0.993
_shelx_res_checksum              38182