Bis(tetrathiafulvalene)-calix[2]pyrrole[2]- thiophene and its complexation with TCNQ.
Poulsen, Thomas; Nielsen, Kent A.; Bond, Andrew D.; Jeppesen, Jan O.; Organic letters 9 (2007) 5485–5488; doi:10.1021/ol7024235

data_1505646
_publ_section_title
;
 Bis(tetrathiafulvalene)-calix[2]pyrrole[2]- thiophene and its
 complexation with TCNQ.
;
_journal_issue                   26
_journal_name_full               'Organic letters'
_journal_page_first              5485
_journal_page_last               5488
_journal_paper_doi               10.1021/ol7024235
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         'C48 H58 N2 S14, 2(C12 H4 N4), C H2 Cl2'
_chemical_formula_sum            'C73 H68 Cl2 N10 S14'
_chemical_formula_weight         1605.11
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 103.334(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.200(1)
_cell_length_b                   13.359(1)
_cell_length_c                   35.987(3)
_cell_measurement_reflns_used    6606
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      30.69
_cell_measurement_theta_min      1.86
_cell_volume                     8046.0(10)
_computing_cell_refinement       'TwinSolve v.1.60 (Svensson, 2005)'
_computing_data_collection       'SMART v.5.628  (Bruker, 2002)'
_computing_data_reduction        'TwinSolve v.1.60'
_computing_molecular_graphics    'SHELXTL v.6.10'
_computing_publication_material  'SHELXTL v.6.10'
_computing_structure_refinement  'SHELXTL v.6.10'
_computing_structure_solution    'SHELXTL v.6.10 (Sheldrick, 2000)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'Bruker SMART1000 CCD'
_diffrn_measurement_method       'thin-slice \w scans'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source
;
 Beamline I711 at the MAX-II storage ring: MAX-Lab, Lund, Sweden
;
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.8970
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_sigmaI/netI    0.0883
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            23781
_diffrn_reflns_theta_full        29.89
_diffrn_reflns_theta_max         32.00
_diffrn_reflns_theta_min         1.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TwinSolve v.1.60 (Svensson, 2005)
 'Transmission factors',  min:    0.9560   max:    1.0000
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             3336
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.142
_refine_diff_density_min         -1.537
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.389
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     892
_refine_ls_number_reflns         12998
_refine_ls_number_restraints     540
_refine_ls_restrained_S_all      2.361
_refine_ls_R_factor_all          0.2370
_refine_ls_R_factor_gt           0.1892
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4383
_refine_ls_wR_factor_ref         0.4490
_reflns_number_gt                7732
_reflns_number_total             12998
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ol7024235-file010.cif
_cod_data_source_block           3_TCNQ
_cod_original_cell_volume        8046(1)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1505646