The effect of N-alkyl chain length on the photophysical properties of indene-1,3-dionemethylene-1,4-dihydropyridine derivatives
Yanze Liu; Yunxiang Lei; Miaochang Liu; Fei Li; Hongping Xiao; Jiuxi Chen; Xiaobo Huang; Wenxia Gao; Huayue Wu; Yixiang Cheng; Journal of Materials Chemistry C 4 (2016) 5970–5980; doi:10.1039/C6TC01877G

data_7234865
_publ_section_title
;
 The effect of N-alkyl chain length on the photophysical properties of
 indene-1,3-dionemethylene-1,4-dihydropyridine derivatives
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              5970
_journal_page_last               5980
_journal_paper_doi               10.1039/C6TC01877G
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         'C36 H32 N O2, C H Cl3, H2 O'
_chemical_formula_sum            'C37 H35 Cl3 N O3'
_chemical_formula_weight         648.01
_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_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
_cell_angle_alpha                109.704(2)
_cell_angle_beta                 97.327(2)
_cell_angle_gamma                95.420(2)
_cell_formula_units_Z            2
_cell_length_a                   8.5014(4)
_cell_length_b                   12.7359(6)
_cell_length_c                   16.5492(8)
_cell_measurement_reflns_used    8491
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      56.78
_cell_measurement_theta_min      2.88
_cell_volume                     1654.91(14)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP (Bruker, 2002)'
_computing_publication_material  'SHELXL-97 (Bruker, 2002)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0827
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12741
_diffrn_reflns_theta_full        65.49
_diffrn_reflns_theta_max         65.49
_diffrn_reflns_theta_min         3.73
_exptl_absorpt_coefficient_mu    2.798
_exptl_absorpt_correction_T_max  0.6789
_exptl_absorpt_correction_T_min  0.5413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             678
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.0038(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         5513
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1711
_refine_ls_R_factor_gt           0.0869
_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^)+(0.1999P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2260
_refine_ls_wR_factor_ref         0.2588
_reflns_number_gt                2562
_reflns_number_total             5513
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            J-Mater-Chem-C-2016-4-5970.cif
_cod_data_source_block           cu_20151029c_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               7234865