Structure and piezochromism of pyrene-1-carbaldehyde at high pressure
Tchoń, Daniel; Makal, Anna; Acta Crystallographica Section B 75 (2019) –; doi:10.1107/S2052520619003354

data_2108398
_publ_section_title
;
 Structure and piezochromism of pyrene-1-carbaldehyde at high pressure
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520619003354
_journal_volume                  75
_journal_year                    2019
_chemical_formula_moiety         'C17 H10 O'
_chemical_formula_sum            'C17 H10 O'
_chemical_formula_weight         230.25
_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
_audit_creation_date             2018-06-25
_audit_creation_method
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Olex2 1.2
(compiled May 29 2018 13:30:08 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                109.52(3)
_cell_angle_beta                 99.88(3)
_cell_angle_gamma                100.617(18)
_cell_formula_units_Z            2
_cell_length_a                   6.6007(14)
_cell_length_b                   8.1331(19)
_cell_length_c                   10.232(3)
_cell_measurement_reflns_used    615
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.0380
_cell_measurement_theta_min      1.8790
_cell_volume                     492.5(3)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.532
_diffrn_measured_fraction_theta_max 0.369
_diffrn_measurement_details
;
  1 omega -150.00  -94.00   0.2000    0.1970
omega____ theta____ kappa____ phi______ frames
    -      -20.0000   70.0000  -24.2319 280

  2 omega -150.00  -94.00   0.2000    0.1970
omega____ theta____ kappa____ phi______ frames
    -      -20.0000   70.0000  155.7681 280

  3 omega -105.00  -77.00   0.2000    0.1970
omega____ theta____ kappa____ phi______ frames
    -       20.0000   70.0000  155.7700 140

  4 omega -105.00  -74.80   0.2000    0.1970
omega____ theta____ kappa____ phi______ frames
    -       20.0000   70.0000  -24.2300 151

  5 omega  -96.00  -30.00   0.2000    0.1970
omega____ theta____ kappa____ phi______ frames
    -       20.0000  -70.0000   24.2300 330

  6 omega -102.40  -66.00   0.2000    0.1970
omega____ theta____ kappa____ phi______ frames
    -      -20.0000  -70.0000 -155.7700 182

  7 omega -103.40  -66.00   0.2000    0.1970
omega____ theta____ kappa____ phi______ frames
    -      -20.0000  -70.0000   24.2300 187

  8 omega  -96.00  -30.00   0.2000    0.1970
omega____ theta____ kappa____ phi______ frames
    -       20.0000  -70.0000 -155.7700 330
;
_diffrn_measurement_device       'abstract diffractometer'
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'dectris-CrysAlisPro-abstract goniometer imported dectris images'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0126170000
_diffrn_orient_matrix_UB_12      -0.0256758000
_diffrn_orient_matrix_UB_13      -0.0518174000
_diffrn_orient_matrix_UB_21      0.0712710000
_diffrn_orient_matrix_UB_22      0.0333544000
_diffrn_orient_matrix_UB_23      0.0037863000
_diffrn_orient_matrix_UB_31      0.0273835000
_diffrn_orient_matrix_UB_32      -0.0503767000
_diffrn_orient_matrix_UB_33      0.0032917000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.4859
_diffrn_reflns_av_R_equivalents  0.1335
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.532
_diffrn_reflns_Laue_measured_fraction_max 0.369
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            1700
_diffrn_reflns_point_group_measured_fraction_full 0.532
_diffrn_reflns_point_group_measured_fraction_max 0.369
_diffrn_reflns_theta_full        16.950
_diffrn_reflns_theta_max         22.665
_diffrn_reflns_theta_min         1.881
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.050
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_description
;
;
_exptl_crystal_F_000             240
_refine_diff_density_max         1.236
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         1700
_refine_ls_number_restraints     162
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.2872
_refine_ls_R_factor_gt           0.2242
_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^)+(0.1062P)^2^+5.7717P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4548
_refine_ls_wR_factor_ref         0.5024
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1100
_reflns_number_total             1700
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xk5054sup1.cif
_cod_data_source_block           18kbar
_cod_original_cell_volume        492.5(2)
_cod_database_code               2108398
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C17 H10 O1'
_diffrn_oxdiff_twin_integration_method simultaneous
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.741(8)
 0.259(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.001
5.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C11(H11), C14(H14), C3(H3), C13(H13), C6(H6), C8(H8), C10(H10),
 C7(H7), C17(H17)
;
_shelx_res_checksum              24611
_shelx_hkl_checksum              71723
_olex2_submission_special_instructions 'No special instructions were received'
_cod_database_fobs_code 2108398