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_7222030
_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                89.446(9)
_cell_angle_beta                 83.899(11)
_cell_angle_gamma                76.113(5)
_cell_formula_units_Z            2
_cell_length_a                   6.0554(4)
_cell_length_b                   8.4590(4)
_cell_length_c                   25.964(6)
_cell_measurement_pressure       300000
_cell_measurement_reflns_used    503
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      18.95
_cell_measurement_theta_min      6.71
_cell_volume                     1283.6(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 0.300
_diffrn_measured_fraction_theta_max 0.300
_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  0.1424
_diffrn_reflns_av_unetI/netI     0.1438
_diffrn_reflns_laue_measured_fraction_full 0.300
_diffrn_reflns_laue_measured_fraction_max 0.300
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
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_diffrn_reflns_limit_l_min       -10
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_diffrn_reflns_point_group_measured_fraction_full 0.300
_diffrn_reflns_point_group_measured_fraction_max 0.300
_diffrn_reflns_theta_full        24.135
_diffrn_reflns_theta_max         24.135
_diffrn_reflns_theta_min         6.791
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scale3 AbsPack (Agilent Technologies, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.189
_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         0.166
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_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1226
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_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.2241
_refine_ls_R_factor_gt           0.1087
_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^)+(0.1470P)^2^+2.1811P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2639
_refine_ls_wR_factor_ref         0.3392
_reflns_Friedel_coverage         0.000
_reflns_number_gt                561
_reflns_number_total             1226
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce01238d2.cif
_cod_data_source_block           0.3GPa_28.9%P
_cod_depositor_comments
'Adding full bibliography for 7222028--7222035.cif.'
_cod_database_code               7222030
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.984
_shelx_estimated_absorpt_t_max   0.997
_shelx_res_checksum              35697