A redox active rod coordination polymer from tetrakis(4-carboxylic acid biphenyl)tetrathiafulvalene.
Zigon, Nicolas; Solano, Federica; Auban-Senzier, Pascale; Grolleau, Stéphane; Devic, Thomas; Zolotarev, Pavel N.; Proserpio, Davide M.; Barszcz, Bolesław; Olejniczak, Iwona; Avarvari, Narcis; Dalton transactions (Cambridge, England : 2003) 53 (2024) 4805–4813; doi:10.1039/d3dt04280d

data_7715088
_publ_section_title
;
 A redox active rod coordination polymer from tetrakis(4-carboxylic acid
 biphenyl)tetrathiafulvalene.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4805
_journal_page_last               4813
_journal_paper_doi               10.1039/d3dt04280d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C62 H44 O8 S4'
_chemical_formula_sum            'C62 H44 O8 S4'
_chemical_formula_weight         1045.21
_chemical_name_systematic        TTF(PhPhCOOMe)4
_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
_audit_creation_date             2023-07-21
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2023-10-10 deposited with the CCDC.	2024-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                69.636(5)
_cell_angle_beta                 85.008(5)
_cell_angle_gamma                75.340(5)
_cell_formula_units_Z            2
_cell_length_a                   9.0464(6)
_cell_length_b                   16.8087(8)
_cell_length_c                   21.6001(11)
_cell_measurement_reflns_used    3892
_cell_measurement_temperature    294.7(8)
_cell_measurement_theta_max      70.1400
_cell_measurement_theta_min      2.9150
_cell_volume                     2978.9(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      294.7(8)
_diffrn_detector_area_resol_mean 5.1990
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'SuperNova (Cu) X-ray Source'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16787
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.179
_diffrn_reflns_theta_min         2.888
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.87
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.176
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_description       needle
_exptl_crystal_F_000             1088
_exptl_crystal_preparation
'vapour diffusion of Et2O into a solution of TTF(PhPhCOOMe)4 in CHCl3'
_exptl_crystal_size_max          0.587
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.027
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         11155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0565
_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^)+(0.0832P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1493
_refine_ls_wR_factor_ref         0.1733
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7106
_reflns_number_total             11155
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt04280d2.cif
_cod_data_source_block           nz1014a_a
_cod_depositor_comments
'Adding full bibliography for 7715087--7715088.cif.'
_cod_database_code               7715088
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.951
_shelx_estimated_absorpt_t_min   0.406
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00J(H00J), C00M(H00M), C00O(H00O), C00P(H00P), C00T(H00T),
 C00U(H00U), C00W(H00W), C00Z(H00Z), C014(H014), C015(H015), C016(H016),
 C019(H019), C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D), C01F(H01F),
 C01G(H01G), C01H(H01H), C01K(H01K), C01L(H01L), C01M(H01M), C01O(H01O),
 C01P(H01P), C01Q(H01Q), C01R(H01R), C01T(H01T), C01U(H01U), C01V(H01V),
 C01Z(H01Z), C020(H020)
2.b Idealised Me refined as rotating group:
 C01X(H01E,H01I,H01J), C01Y(H01N,H01S,H01W), C021(H02A,H02B,H02C), C022(H02D,
 H02E,H02F)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'paraffin oil'
_olex2_submission_original_sample_id NZ1014
_olex2_submission_special_instructions 'No special instructions were received'