X-ray, dielectric, piezoelectric and optical analyses of a new nonlinear optical 8-hydroxyquinolinium hydrogen squarate crystal
Goel, Sahil; Yadav, Harsh; Sinha, Nidhi; Singh, Budhendra; Bdikin, Igor; Kumar, Binay; Acta Crystallographica Section B 74 (2018) 12–23; doi:10.1107/S2052520617013038

data_2108155
_publ_section_title
;
 X-ray, dielectric, piezoelectric and optical analyses of a new nonlinear
 optical 8-hydroxyquinolinium hydrogen squarate crystal
;
_journal_coeditor_code           XK5042SUP1
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              12
_journal_page_last               23
_journal_paper_doi               10.1107/S2052520617013038
_journal_volume                  74
_journal_year                    2018
_chemical_formula_moiety         'C9 H8 N O, C4 H O4'
_chemical_formula_sum            'C13 H9 N O5'
_chemical_formula_weight         259.21
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-08-07
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Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
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_audit_update_record
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2017-08-06 # Formatted by publCIF

2017-11-14 # Formatted by IUCr publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.6052(3)
_cell_length_b                   8.5753(4)
_cell_length_c                   22.8810(10)
_cell_measurement_reflns_used    2142
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.0710
_cell_measurement_theta_min      3.5470
_cell_volume                     1099.80(9)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9853
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_details
;
  1 omega  -36.00   53.00   1.0000    5.7000
omega____ theta____ kappa____ phi______ frames
    -      -16.0952   57.0000  -30.0000 89

  2 omega  -16.00   45.00   1.0000    5.7000
omega____ theta____ kappa____ phi______ frames
    -      -16.0952   77.0000  120.0000 61

  3 omega  -20.00   22.00   1.0000    5.7000
omega____ theta____ kappa____ phi______ frames
    -      -16.0952  -99.0000  120.0000 42

  4 omega   -2.00   85.00   1.0000    5.7000
omega____ theta____ kappa____ phi______ frames
    -       20.3140   38.0000  150.0000 87

  5 omega  -25.00   62.00   1.0000    5.7000
omega____ theta____ kappa____ phi______ frames
    -       20.3140  -99.0000 -120.0000 87

  6 omega    0.00   89.00   1.0000    5.7000
omega____ theta____ kappa____ phi______ frames
    -       20.3140   57.0000   30.0000 89

  7 omega   20.00   78.00   1.0000    5.7000
omega____ theta____ kappa____ phi______ frames
    -       20.3140   57.0000  -60.0000 58

  8 omega    0.00   88.00   1.0000    5.7000
omega____ theta____ kappa____ phi______ frames
    -       20.3140   57.0000 -120.0000 88

  9 omega    2.00   83.00   1.0000    5.7000
omega____ theta____ kappa____ phi______ frames
    -       20.3140 -133.0000  113.4735 81
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0130620000
_diffrn_orient_matrix_UB_12      0.0748651000
_diffrn_orient_matrix_UB_13      -0.0128204000
_diffrn_orient_matrix_UB_21      -0.0384029000
_diffrn_orient_matrix_UB_22      -0.0304123000
_diffrn_orient_matrix_UB_23      -0.0272438000
_diffrn_orient_matrix_UB_31      -0.1198332000
_diffrn_orient_matrix_UB_32      0.0178508000
_diffrn_orient_matrix_UB_33      0.0073424000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_unetI/netI     0.0699
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            15943
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.307
_diffrn_reflns_theta_min         2.969
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_description       Block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.175
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details
;
 Flack x determined using 529 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.9(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2784
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0542
_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^)+(0.0330P)^2^+0.2640P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.1127
_reflns_Friedel_coverage         0.666
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.899
_reflns_number_gt                1836
_reflns_number_total             2784
_reflns_threshold_expression     'I > 2\s(I)'
_publcif_datablock.id            {b2c6e2d2-58d9-4259-90c4-8bb60d0484dd}
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_cod_data_source_file            xk5042sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2108155.cif.'
_cod_original_cell_volume        1099.81(9)
_cod_database_code               2108155
_shelx_res_checksum              95919
_shelx_hkl_checksum              4116
_publcif_funding_html
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