Switching of non-helical overcrowded tetrabenzoheptafulvalene derivatives
Luo, Jiye; Song, Kesheng; Gu, Feng long; Miao, Qian; Chemical Science 2 (2011) 2029–; doi:10.1039/c1sc00340b

data_1515484
_publ_section_title
;
 Switching of non-helical overcrowded tetrabenzoheptafulvalene derivatives
;
_journal_issue                   10
_journal_name_full               'Chemical Science'
_journal_page_first              2029
_journal_paper_doi               10.1039/c1sc00340b
_journal_volume                  2
_journal_year                    2011
_chemical_formula_moiety         'C38 H24'
_chemical_formula_sum            'C38 H24'
_chemical_formula_weight         480.57
_chemical_name_systematic
;
syn-2,3;4,5;6,7;2,3;4,5;6,7-hexabenzoheptafulvalene
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.143(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0613(8)
_cell_length_b                   15.6693(8)
_cell_length_c                   17.3989(12)
_cell_measurement_reflns_used    4721
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.1449
_cell_measurement_theta_min      3.3348
_cell_volume                     2647.8(3)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_molecular_graphics
;
OLEX2: a complete structure solution, refinement and analysis program.
Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_publication_material
;
OLEX2: a complete structure solution, refinement and analysis program.
Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 16.127
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
1 omega -86.00 47.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ frames
- -18.8337 0.0000 -150.0000 133

2 omega -33.00 20.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ frames
- 19.2243 -37.0000 -180.0000 53

3 omega -2.00 56.00 1.0000 16.0000
omega____ theta____ kappa____ phi______ frames
- 19.2243 77.0000 150.0000 58
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.034449
_diffrn_orient_matrix_UB_12      0.036609
_diffrn_orient_matrix_UB_13      -0.0195057
_diffrn_orient_matrix_UB_21      -0.064141
_diffrn_orient_matrix_UB_22      -0.0181632
_diffrn_orient_matrix_UB_23      0.000869
_diffrn_orient_matrix_UB_31      0.004946
_diffrn_orient_matrix_UB_32      0.0195175
_diffrn_orient_matrix_UB_33      0.0374276
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10126
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.85567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.155
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4691
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0532
_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^)+(0.0500P)^2^+0.6019P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1377
_reflns_number_gt                3355
_reflns_number_total             4691
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1sc00340b.txt
_cod_data_source_block           syn-hexabenzo-heptafulvalene
_cod_database_code               1515484