Structural transformations in crystals induced by radiation and pressure. Part 2. The path of a photochemical intramolecular reaction in crystals at different pressures
Konieczny, K.; Bąkowicz, J.; Turowska-Tyrk, I.; CrystEngComm 17 (2015) 7693–; doi:10.1039/C5CE01238D

data_7222033
_publ_section_title
;
 Structural transformations in crystals induced by radiation and pressure.
 Part 2. The path of a photochemical intramolecular reaction in crystals
 at different pressures
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              7693
_journal_paper_doi               10.1039/C5CE01238D
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C30 H37 N O3'
_chemical_formula_weight         459.60
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-06-25 deposited with the CCDC.
2015-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.242(18)
_cell_angle_beta                 83.83(3)
_cell_angle_gamma                75.925(12)
_cell_formula_units_Z            2
_cell_length_a                   5.8708(10)
_cell_length_b                   8.2465(9)
_cell_length_c                   25.906(9)
_cell_measurement_pressure       900000
_cell_measurement_reflns_used    382
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      18.68
_cell_measurement_theta_min      6.99
_cell_volume                     1208.9(5)
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2014)'
_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2014)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2008)'
_diffrn_ambient_pressure         900000
_diffrn_ambient_temperature      299(2)
_diffrn_detector_area_resol_mean 15.9718
_diffrn_measured_fraction_theta_full 0.268
_diffrn_measured_fraction_theta_max 0.268
_diffrn_measurement_device_type  'KM4 with Eos CCD'
_diffrn_measurement_method       '\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  0.1760
_diffrn_reflns_av_unetI/netI     0.1784
_diffrn_reflns_Laue_measured_fraction_full 0.268
_diffrn_reflns_Laue_measured_fraction_max 0.268
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4748
_diffrn_reflns_point_group_measured_fraction_full 0.268
_diffrn_reflns_point_group_measured_fraction_max 0.268
_diffrn_reflns_theta_full        24.241
_diffrn_reflns_theta_max         24.241
_diffrn_reflns_theta_min         6.917
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.31
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scale3 AbsPack (Agilent Technologies, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.181
_refine_diff_density_min         -0.168
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1052
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.2353
_refine_ls_R_factor_gt           0.1118
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1796P)^2^+2.4617P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2701
_refine_ls_wR_factor_ref         0.3629
_reflns_Friedel_coverage         0.000
_reflns_number_gt                477
_reflns_number_total             1052
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce01238d2.cif
_cod_data_source_block           0.9GPa_0.0%P
_cod_depositor_comments
'Adding full bibliography for 7222028--7222035.cif.'
_cod_database_code               7222033
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.983
_shelx_estimated_absorpt_t_max   0.996
_shelx_res_checksum              50308