Tuning valence tautomerism in a family of dinuclear cobalt complexes incorporating a conjugated bridging bis(dioxolene) ligand with weak communication.
Fischer, Tristan E.; Janetzki, Jett T.; M Zahir, F Zahra; Gable, Robert W.; Starikova, Alyona A.; Boskovic, Colette; Dalton transactions (Cambridge, England : 2003) 53 (2024) 3104–3117; doi:10.1039/d3dt04162j

data_7714946
_publ_section_title
;
 Tuning valence tautomerism in a family of dinuclear cobalt complexes
 incorporating a conjugated bridging bis(dioxolene) ligand with weak
 communication.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3104
_journal_page_last               3117
_journal_paper_doi               10.1039/d3dt04162j
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C56 H54 Co2 N10 O6, 2(F6 P), 1.8[CH2Cl2]'
_chemical_formula_sum            'C57.8 H57.6 Cl3.6 Co2 F12 N10 O6 P2'
_chemical_formula_weight         1523.76
_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   geom
_audit_creation_date             2023-08-21
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;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-11-21 deposited with the CCDC.	2024-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.68(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.813(2)
_cell_length_b                   13.371(3)
_cell_length_c                   22.478(5)
_cell_measurement_reflns_used    424
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      15.99
_cell_measurement_theta_min      2.34
_cell_volume                     3157.7(12)
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_computing_data_collection       'AS QEGUI'
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_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measurement_device_type  'MX2 Beamline Australian Synchrotron'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
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_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       16
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_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_exptl_absorpt_coefficient_mu    0.823
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.4447
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs (Bruker, 2001)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_description       needle
_exptl_crystal_F_000             1551
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
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_refine_diff_density_max         1.135
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_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1731P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2356
_refine_ls_wR_factor_ref         0.2776
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4355
_reflns_number_total             9238
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt04162j3.cif
_cod_data_source_block           tf1-046d-x_rwg
_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 7714944--7714946.cif.
;
_cod_original_formula_sum        'C57.80 H57.60 Cl3.60 Co2 F12 N10 O6 P2'
_cod_database_code               7714946
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.960
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_diffrn_measurement_detector_type 'Dectris Eiger 16M'
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H1A(0.105) H1B(0.105) H3(0.113) H4(0.133) H5(0.12) H7A(0.096)
 H7B(0.096) H9(0.117) H10(0.132) H11(0.127) H13A(0.095) H13B(0.095) H15(0.129)
 H16(0.164) H17(0.158) H22(0.087) H24(0.085) H25(0.086) H26A(0.149) H26B(0.149)
 H26C(0.149) H27A(0.174) H27B(0.174) H27C(0.174) H27D(0.114) H27E(0.114)
 H27F(0.114) H27G(0.166) H27H(0.166) H27I(0.166)
 Fixed X: H1A(0.56294) H1B(0.560832) H3(0.797466) H4(0.957456) H5(0.911198)
 H7A(0.267402) H7B(0.376238) H9(0.38275) H10(0.446445) H11(0.506601)
 H13A(0.253993) H13B(0.361154) H15(0.3371) H16(0.367026) H17(0.434826) H22(-
 0.023781) H24(0.349767) H25(0.184527) H26A(-0.109697) H26B(-0.166653) H26C(-
 0.155893) H27A(0.666337) H27B(0.793609) H27C(0.658372) H27D(0.600669)
 H27E(0.575671) H27F(0.467222) H27G(0.459386) H27H(0.486703) H27I(0.58956)
 Fixed Y: H1A(0.418498) H1B(0.525385) H3(0.503828) H4(0.443054) H5(0.315904)
 H7A(0.50928) H7B(0.578783) H9(0.692721) H10(0.719368) H11(0.585323)
 H13A(0.388377) H13B(0.409754) H15(0.241093) H16(0.065896) H17(0.003038)
 H22(0.201634) H24(0.130274) H25(0.0442) H26A(0.367354) H26B(0.388873)
 H26C(0.276412) H27A(0.16453) H27B(0.19178) H27C(0.228219) H27D(0.360713)
 H27E(0.42738) H27F(0.353561) H27G(0.104219) H27H(0.011195) H27I(0.098874)
 Fixed Z: H1A(0.897062) H1B(0.864822) H3(0.880134) H4(0.838056) H5(0.765198)
 H7A(0.774871) H7B(0.815414) H9(0.73042) H10(0.641189) H11(0.591705)
 H13A(0.835209) H13B(0.896689) H15(0.942659) H16(0.934602) H17(0.853331)
 H22(0.57428) H24(0.594651) H25(0.516278) H26A(0.58583) H26B(0.644129)
 H26C(0.621515) H27A(0.746157) H27B(0.725035) H27C(0.685087) H27D(0.652038)
 H27E(0.591232) H27F(0.602796) H27G(0.728782) H27H(0.774828) H27I(0.780422)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              38080
_shelx_fab_checksum              52481
_olex2_submission_special_instructions 'No special instructions were received'