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_7222029
_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                89.426(14)
_cell_angle_beta                 83.996(13)
_cell_angle_gamma                76.122(8)
_cell_formula_units_Z            2
_cell_length_a                   6.0634(5)
_cell_length_b                   8.4240(8)
_cell_length_c                   26.071(6)
_cell_measurement_pressure       300000
_cell_measurement_reflns_used    644
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      21.05
_cell_measurement_theta_min      6.72
_cell_volume                     1285.5(3)
_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         300000
_diffrn_ambient_temperature      299(2)
_diffrn_detector_area_resol_mean 15.9718
_diffrn_measured_fraction_theta_full 0.302
_diffrn_measured_fraction_theta_max 0.302
_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  0.1427
_diffrn_reflns_av_unetI/netI     0.1413
_diffrn_reflns_laue_measured_fraction_full 0.302
_diffrn_reflns_laue_measured_fraction_max 0.302
_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       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5482
_diffrn_reflns_point_group_measured_fraction_full 0.302
_diffrn_reflns_point_group_measured_fraction_max 0.302
_diffrn_reflns_theta_full        24.136
_diffrn_reflns_theta_max         24.136
_diffrn_reflns_theta_min         6.740
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scale3 AbsPack (Agilent Technologies, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.187
_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          0.04
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.167
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1238
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.2094
_refine_ls_R_factor_gt           0.0987
_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^)+(0.1180P)^2^+1.9165P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2188
_refine_ls_wR_factor_ref         0.2827
_reflns_Friedel_coverage         0.000
_reflns_number_gt                603
_reflns_number_total             1238
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce01238d2.cif
_cod_data_source_block           0.3GPa_19.7%P
_cod_depositor_comments
'Adding full bibliography for 7222028--7222035.cif.'
_cod_database_code               7222029
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.984
_shelx_estimated_absorpt_t_max   0.997
_shelx_res_checksum              84369