Morpholinium chloroindate(iii) complex: a rare acentric structural arrangement leading to piezoelectric properties
Owczarek, Magdalena; Szklarz, Przemysław; Moskwa, Marcin; Jakubas, Ryszard; CrystEngComm 20 (2018) 703–; doi:10.1039/C7CE01756A

data_7230034
_publ_section_title
;
 Morpholinium chloroindate(iii) complex: a rare acentric structural
 arrangement leading to piezoelectric properties
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              703
_journal_paper_doi               10.1039/C7CE01756A
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C4 H10 Cl5 In N O, C4 H10 N O'
_chemical_formula_sum            'C8 H20 Cl5 In N2 O2'
_chemical_formula_weight         468.33
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-03-03
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2017-06-22 deposited with the CCDC.
2018-01-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   32.227(9)
_cell_length_b                   14.685(6)
_cell_length_c                   14.001(6)
_cell_measurement_reflns_used    18240
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.6750
_cell_measurement_theta_min      2.7576
_cell_volume                     6626(4)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
;
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type
'Goniometer KM4/Xcalibur, detector: Sapphire2 (large Be window)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23654
_diffrn_reflns_point_group_measured_fraction_full 0.891
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.739
_diffrn_reflns_theta_min         2.763
_exptl_absorpt_coefficient_mu    2.228
_exptl_absorpt_correction_T_max  0.820
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3712
_exptl_crystal_size_max          0.2607
_exptl_crystal_size_mid          0.2325
_exptl_crystal_size_min          0.1077
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details
;
 Flack x determined using 2683 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.028(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         7360
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0194
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0254P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0426
_refine_ls_wR_factor_ref         0.0430
_reflns_Friedel_coverage         0.683
_reflns_Friedel_fraction_full    0.774
_reflns_Friedel_fraction_max     0.712
_reflns_number_gt                6893
_reflns_number_total             7360
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01756a2.cif
_cod_data_source_block           redok_abs
_cod_depositor_comments          'Adding full bibliography for 7230034.cif.'
_cod_database_code               7230034
_shelxl_version_number           2013-4
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), N1(H1C,H1D), N3(H3A,H3B), C7(H7A,H7B), C8(H8A,H8B),
 N2(H2C,H2D), C4(H4A,H4B), C5(H5A,H5B), C3(H3C,H3D), C6(H6A,H6B), N5(H5C,H5D),
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C13(H13A,H13B), C9(H9A,H9B),
 N4(H4C,H4D), C12(H12A,H12B), C11(H11A,H11B), C10(H10A,H10B)
;
_shelx_res_checksum              73830
_olex2_submission_special_instructions 'No special instructions were received'