Structure-property analysis of julolidine-based nonlinear optical chromophores for the optimization of microscopic and macroscopic nonlinearity.
Wu, Jieyun; Wang, Wen; Wang, Nan; He, Juan; Deng, Guowei; Li, Zhonghui; Zhang, Xiaoling; Xiao, Hongyan; Chen, Kaixin; Physical chemistry chemical physics : PCCP 20 (2018) 23606–23615; doi:10.1039/c8cp04470h

data_7231451
_publ_section_title
;
 Structure-property analysis of julolidine-based nonlinear optical
 chromophores for the optimization of microscopic and macroscopic
 nonlinearity.
;
_journal_issue                   36
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              23606
_journal_page_last               23615
_journal_paper_doi               10.1039/c8cp04470h
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C30 H32 N4 O3'
_chemical_formula_weight         496.59
_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_block_doi                 10.5517/ccdc.csd.cc1zhn15
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-03-25 deposited with the CCDC.
2018-08-27 downloaded from the CCDC.
;
_cell_angle_alpha                93.358(2)
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_cell_measurement_temperature    153(2)
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_cell_measurement_theta_min      1.894
_cell_volume                     2706.6(10)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  AFC10/Saturn724+
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0483
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_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            40620
_diffrn_reflns_point_group_measured_fraction_full 0.996
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_diffrn_reflns_theta_full        25.242
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_diffrn_reflns_theta_min         1.943
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Black
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_refine_ls_extinction_coef       0.0009(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
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_refine_ls_R_factor_all          0.0722
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0631P)^2^+0.5160P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1326
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                14241
_reflns_number_total             17697
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cp04470h1.cif
_cod_data_source_block           BO4367-1
_cod_depositor_comments          'Adding full bibliography for 7231451.cif.'
_cod_original_cell_volume        2706.8(9)
_cod_database_code               7231451
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.959
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_shelx_res_checksum              74432