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_7222032
_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                89.33(3)
_cell_angle_beta                 84.02(4)
_cell_angle_gamma                76.051(18)
_cell_formula_units_Z            2
_cell_length_a                   6.0350(15)
_cell_length_b                   8.5245(15)
_cell_length_c                   25.662(9)
_cell_measurement_pressure       300000
_cell_measurement_reflns_used    491
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      23.15
_cell_measurement_theta_min      6.68
_cell_volume                     1274.2(6)
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2014)'
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_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
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_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
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_diffrn_reflns_limit_h_max       6
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_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3416
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_reflns_Friedel_coverage         0.000
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_reflns_number_total             1218
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           0.3GPa_41%P
_cod_depositor_comments
'Adding full bibliography for 7222028--7222035.cif.'
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_shelx_res_checksum              2425