The inherent mechanism of mechanochromism under different stress: electron cloud density distribution, J-type stacking, pore structure and collapse of J-type stacking
Qi, Yunpeng; Liu, Wenjing; Wang, Yongtao; Ma, Lei; Yu, Yongjiang; Zhang, Yan; Ren, Litong; New Journal of Chemistry 42 (2018) 11373–; doi:10.1039/C7NJ04543C

data_7057467
_publ_section_title
;
 The inherent mechanism of mechanochromism under different stress:
 electron cloud density distribution, J-type stacking, pore structure and
 collapse of J-type stacking
;
_journal_issue                   14
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11373
_journal_paper_doi               10.1039/C7NJ04543C
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C37 H29 B F2 O3'
_chemical_formula_sum            'C37 H29 B F2 O3'
_chemical_formula_weight         570.41
_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     dual
_audit_creation_date             2018-05-10
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-05-10 deposited with the CCDC.
2018-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                80.622(12)
_cell_angle_beta                 79.030(13)
_cell_angle_gamma                85.715(12)
_cell_formula_units_Z            2
_cell_length_a                   9.321(6)
_cell_length_b                   10.078(6)
_cell_length_c                   18.829(12)
_cell_measurement_reflns_used    533
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.7251
_cell_measurement_theta_min      2.1799
_cell_volume                     1711.5(19)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.2007
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_number            5994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.005
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_min         2.180
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_description       block
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;

;
_refine_diff_density_max         0.848
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         5994
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.2308
_refine_ls_R_factor_gt           0.1119
_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^)+(0.0731P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2480
_refine_ls_wR_factor_ref         0.2986
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2021
_reflns_number_total             5994
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj04543c2.cif
_cod_data_source_block           cc
_cod_depositor_comments
'Adding full bibliography for 7057465--7057469.cif.'
_cod_original_cell_volume        1711.3(18)
_cod_database_code               7057467
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.988
_shelx_estimated_absorpt_t_min   0.985
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 O3, O3, C33, C36, C36, C37
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3.a Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C25(H25), C26(H26), C28(H28), C31(H31), C32(H32), C34(H34), C35(H35)
3.c Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C)
;
_olex2_submission_special_instructions 'No special instructions were received'