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_1515483
_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         '2(C15 H11)'
_chemical_formula_sum            'C30 H22'
_chemical_formula_weight         382.48
_chemical_name_systematic
;
anti-4,5-tetrahydro-2,3;6,7,2,3;6,7-tetrabenzoheptafulvalene
;
_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                 93.189(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.5511(3)
_cell_length_b                   7.0723(3)
_cell_length_c                   16.9235(6)
_cell_measurement_reflns_used    2658
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      28.0157
_cell_measurement_theta_min      3.6101
_cell_volume                     1021.88(7)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_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      233.0
_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 10.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- -16.6379 -77.0000 60.0000 96

2 omega -41.00 55.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- -16.6379 37.0000 -30.0000 96

3 omega -84.00 -57.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- -16.6379 -37.0000 150.0000 27
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0677489
_diffrn_orient_matrix_UB_12      -0.0273325
_diffrn_orient_matrix_UB_13      0.01949
_diffrn_orient_matrix_UB_21      0.0430615
_diffrn_orient_matrix_UB_22      -0.073742
_diffrn_orient_matrix_UB_23      0.0195031
_diffrn_orient_matrix_UB_31      0.0213248
_diffrn_orient_matrix_UB_32      0.0623106
_diffrn_orient_matrix_UB_33      0.031639
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0120
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3592
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.76
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.94095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.61
_exptl_crystal_size_min          0.41
_refine_diff_density_max         0.164
_refine_diff_density_min         -0.122
_refine_diff_density_rms         0.026
_refine_ls_extinction_coef       0.068(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         1800
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0345
_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^)+(0.0467P)^2^+0.1726P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0925
_reflns_number_gt                1444
_reflns_number_total             1800
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1sc00340b.txt
_cod_data_source_block           anti-tetrabenzo-dihydroheptafulvalene
_cod_database_code               1515483