Rationally designed two-photon absorption compounds based on benzoxazole derivatives: structure–property relationships and bio-imaging applications
Ge, Xinping; Gan, Xiaoping; Yao, Shun; Wang, Kang; Zhu, Weiju; Yu, Jianhua; Wu, Jieying; Tian, Yupeng; Zhou, Hongping; Journal of Materials Chemistry B 4 (2016) 2785–; doi:10.1039/C6TB00201C

data_7236422
_publ_section_title
;
 Rationally designed two-photon absorption compounds based on benzoxazole
 derivatives: structure--property relationships and bio-imaging
 applications
;
_journal_issue                   16
_journal_name_full               'Journal of Materials Chemistry B'
_journal_page_first              2785
_journal_paper_doi               10.1039/C6TB00201C
_journal_volume                  4
_journal_year                    2016
_chemical_formula_sum            'C30 H29 N O5'
_chemical_formula_weight         483.54
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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-97
_audit_update_record
;
2015-08-18 deposited with the CCDC.
2016-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                96.803(3)
_cell_angle_beta                 96.243(3)
_cell_angle_gamma                97.956(3)
_cell_formula_units_Z            2
_cell_length_a                   5.0966(11)
_cell_length_b                   12.219(3)
_cell_length_c                   20.093(4)
_cell_measurement_reflns_used    921
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.84
_cell_measurement_theta_min      2.84
_cell_volume                     1220.5(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0827
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9203
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_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.03
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.9858
_exptl_absorpt_correction_T_min  0.9815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_gt           0.0838
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2072
_refine_ls_wR_factor_ref         0.2630
_reflns_number_gt                1963
_reflns_number_total             4539
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6tb00201c2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1220.5(4)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7236422