Photochemical properties of multi-azobenzene compounds.
Bahrenburg, Julia; Sievers, Claudia M.; Schönborn, Jan Boyke; Hartke, Bernd; Renth, Falk; Temps, Friedrich; Näther, Christian; Sönnichsen, Frank D; Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology 12 (2013) 511–518; doi:10.1039/c2pp25291k

data_1514875
_publ_section_title
;
 Photochemical properties of multi-azobenzene compounds.
;
_journal_issue                   3
_journal_name_full
'Photochemical &amp; photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology'
_journal_page_first              511
_journal_page_last               518
_journal_paper_doi               10.1039/c2pp25291k
_journal_volume                  12
_journal_year                    2013
_chemical_formula_sum            'C36 H27 N7'
_chemical_formula_weight         557.65
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_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.807(2)
_cell_length_b                   10.079(2)
_cell_length_c                   29.603(6)
_cell_measurement_temperature    200(2)
_cell_volume                     2926.1(10)
_computing_cell_refinement       'IPDS-1 program package'
_computing_data_collection       'IPDS-1 program package'
_computing_data_reduction        'IPDS-1 program package'
_computing_molecular_graphics    'XP in SHELXTL'
_computing_publication_material  'XCIF in SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  IPDS-1
_diffrn_measurement_method       'Phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
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_diffrn_reflns_theta_full        25.94
_diffrn_reflns_theta_max         25.94
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.109
_refine_diff_density_min         -0.145
_refine_diff_density_rms         0.028
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -3(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         3223
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0337
_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^)+(0.0534P)^2^+0.0834P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0838
_reflns_number_gt                2672
_reflns_number_total             3223
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2pp25291k.txt
_cod_data_source_block           temps2
_cod_original_cell_volume        2926.0(10)
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               1514875