Radical anion and dianion salts of titanyl macrocycles with acceptor substituents or an extended π-system.
Faraonov, Maxim A.; Konarev, Dmitri V.; Fatalov, Alexey M.; Khasanov, Salavat S.; Troyanov, Sergey I.; Lyubovskaya, Rimma N.; Dalton transactions (Cambridge, England : 2003) 46 (2017) 3547–3555; doi:10.1039/c6dt04896j

data_7042097
_publ_section_title
;
 Radical anion and dianion salts of titanyl macrocycles with acceptor
 substituents or an extended \p-system.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3547
_journal_page_last               3555
_journal_paper_doi               10.1039/c6dt04896j
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C104 H68 Cl8 N10 O P4 Ti'
_chemical_formula_weight         1929.06
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-02-07 deposited with the CCDC.
2017-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                63.130(6)
_cell_angle_beta                 77.450(8)
_cell_angle_gamma                78.459(8)
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      5
_cell_volume                     2203.1(3)
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_computing_data_collection       XDS
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.895
_diffrn_measured_fraction_theta_max 0.767
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.895
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.895
_diffrn_reflns_Laue_measured_fraction_max 0.767
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_limit_k_min       -19
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_diffrn_reflns_point_group_measured_fraction_full 0.895
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_diffrn_reflns_theta_full        32.450
_diffrn_reflns_theta_max         36.750
_diffrn_reflns_theta_min         1.934
_diffrn_source                   'BL 14.3 PSF, BESSY, Berlin, Germany'
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_description       block
_exptl_crystal_F_000             988
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: o-dichlorobenzene/hexane'
_exptl_crystal_size_max          0.040
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_exptl_crystal_size_min          0.040
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         8464
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+7.3000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1468
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7252
_reflns_number_total             8464
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04896j2.cif
_cod_data_source_block           kon15-4-7a
_cod_depositor_comments
'Adding full bibliography for 7042097--7042099.cif.'
_cod_database_code               7042097
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.981
_shelx_estimated_absorpt_t_max   0.981
_shelx_res_checksum              78743