Stepwise Two-Photon-Gated Photochemical Reaction in Photochromic [2.2]Paracyclophane-Bridged Bis(imidazole dimer).
Mutoh, Katsuya; Nakagawa, Yuki; Sakamoto, Akira; Kobayashi, Yoichi; Abe, Jiro; Journal of the American Chemical Society 137 (2015) 5674–5677; doi:10.1021/jacs.5b02862

data_4129429
_publ_section_title
;
 Stepwise Two-Photon-Gated Photochemical Reaction in Photochromic
 [2.2]Paracyclophane-Bridged Bis(imidazole dimer).
;
_journal_issue                   17
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5674
_journal_page_last               5677
_journal_paper_doi               10.1021/jacs.5b02862
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C85 H66 Cl2 N12'
_chemical_formula_weight         1326.40
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 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                 95.313(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.822(12)
_cell_length_b                   21.057(19)
_cell_length_c                   23.74(2)
_cell_measurement_reflns_used    5030
_cell_measurement_temperature    90
_cell_measurement_theta_max      23.98
_cell_measurement_theta_min      2.37
_cell_volume                     6880(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0723
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30848
_diffrn_reflns_theta_full        24.82
_diffrn_reflns_theta_max         24.82
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_T_max  0.9850
_exptl_absorpt_correction_T_min  0.9418
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_description       block
_exptl_crystal_F_000             2776
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.360
_refine_diff_density_min         -1.431
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     896
_refine_ls_number_reflns         11718
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1518
_refine_ls_R_factor_gt           0.1068
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1785P)^2^+31.8513P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3064
_refine_ls_wR_factor_ref         0.3369
_reflns_number_gt                7514
_reflns_number_total             11718
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b02862_si_003.cif
_cod_data_source_block           p2_1_n
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        6880(11)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4129429