Hierarchical construction of SHG-active polar crystals by using multi-component crystals.
Miyano, Tetsuya; Sakai, Tatsuya; Hisaki, Ichiro; Ichida, Hideki; Kanematsu, Yasuo; Tohnai, Norimitsu; Chemical communications (Cambridge, England) 52 (2016) 13710–13713; doi:10.1039/c6cc07544d

data_7125204
_publ_section_title
;
 Hierarchical construction of SHG-active polar crystals by using
 multi-component crystals.
;
_journal_issue                   94
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13710
_journal_page_last               13713
_journal_paper_doi               10.1039/c6cc07544d
_journal_volume                  52
_journal_year                    2016
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C24 H30 Cl N5 O4 S'
_chemical_formula_sum            'C24 H30 Cl N5 O4 S'
_chemical_formula_weight         520.05
_chemical_name_systematic
'(E)-4-((4-aminophenyl)diazenyl)benzenesulfonic acid/(R)-1-(4-chlorophenyl)ethan-1-amine/N,N-dimethylacetamide '
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2016-09-14 deposited with the CCDC.
2016-10-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.9285(13)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   6.11235(13)
_cell_length_b                   28.1898(6)
_cell_length_c                   7.71338(17)
_cell_measurement_reflns_used    10693
_cell_measurement_temperature    213
_cell_measurement_theta_max      68.19
_cell_measurement_theta_min      3.13
_cell_volume                     1327.33(5)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      213
_diffrn_detector_area_resol_mean 5.000
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1683
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            13867
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.212
_diffrn_reflns_theta_min         3.135
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.331
_exptl_absorpt_correction_T_max  0.627
_exptl_absorpt_correction_T_min  0.478
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             548.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol/DMA'
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.99
_refine_diff_density_min         -0.36
_refine_ls_abs_structure_details
;
 No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   -0.00(6)
_refine_ls_extinction_coef       0.020(5)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     322
_refine_ls_number_reflns         4695
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1583
_refine_ls_R_factor_gt           0.1118
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1561P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2752
_refine_ls_wR_factor_ref         0.3381
_reflns_Friedel_coverage         0.907
_reflns_Friedel_fraction_full    0.945
_reflns_Friedel_fraction_max     0.939
_reflns_number_gt                2537
_reflns_number_total             4695
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c6cc07544d2.cif
_cod_data_source_block           1-DMA
_cod_database_code               7125204
_shelx_res_checksum              13137