Multi-functional supramolecular building blocks with hydroxy piperidino groups: new opportunities for developing nonlinear optical ionic crystals
Lee, Kang-Hyun; Lee, Seung-Heon; Yun, Hoseop; Jazbinsek, Mojca; Kim, Jun Wan; Rotermund, Fabian; Kwon, O-Pil; CrystEngComm 18 (2016) 5832–; doi:10.1039/C6CE00401F

data_7225841
_publ_section_title
;
 Multi-functional supramolecular building blocks with hydroxy piperidino
 groups: new opportunities for developing nonlinear optical ionic crystals
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              5832
_journal_paper_doi               10.1039/C6CE00401F
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C31 H34 N2 O4 S'
_chemical_formula_weight         530.66
_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'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-04-11 deposited with the CCDC.
2016-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.626(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.4400(4)
_cell_length_b                   16.3764(10)
_cell_length_c                   12.5711(10)
_cell_measurement_reflns_used    9314
_cell_measurement_temperature    150.0(5)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.17
_cell_volume                     1323.14(16)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.0(5)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-axis Rapid S'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1021
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            5961
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.170
_diffrn_source                   'Sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_description       Plate
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.86
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details
;
 Flack x determined using 1255 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(7)
_refine_ls_extinction_coef       0.008(3)
_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'
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         5961
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.1290
_refine_ls_R_factor_gt           0.0581
_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^)+(0.0547P)^2^+0.2129P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1600
_reflns_Friedel_coverage         0.909
_reflns_Friedel_fraction_full    0.985
_reflns_Friedel_fraction_max     0.973
_reflns_number_gt                3563
_reflns_number_total             5961
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00401f2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7225841.cif.'
_cod_original_cell_volume        1323.14(15)
_cod_database_code               7225841
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              87627