Strong negative thermal expansion and relaxor ferroelectricity driven by supramolecular patterns
Marek Szafranski; Journal of Materials Chemistry C 1 (2012) 7904–7913; doi:10.1039/C3TC31609B

data_7233565
_publ_section_title
;
 Strong negative thermal expansion and relaxor ferroelectricity driven by
 supramolecular patterns
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7904
_journal_page_last               7913
_journal_paper_doi               10.1039/C3TC31609B
_journal_volume                  1
_journal_year                    2012
_chemical_formula_sum            'C6 H19 Cl N2 O3'
_chemical_formula_weight         202.68
_chemical_name_common            'dabco hydrochloride'
_chemical_name_systematic        '1,4diazabicyclo[2.2.2]octane hydrochloride'
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_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 92.28(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.488(3)
_cell_length_b                   5.2695(11)
_cell_length_c                   12.254(3)
_cell_measurement_temperature    150.0(1)
_cell_volume                     1063.8(4)
_computing_cell_refinement       CrysalisPro
_computing_data_collection       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Gemini A Ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5570
_diffrn_reflns_theta_full        68.70
_diffrn_reflns_theta_max         68.70
_diffrn_reflns_theta_min         3.61
_exptl_absorpt_coefficient_mu    3.027
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1088
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_refine_ls_restrained_S_all      1.203
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0992
_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^)+(0.1128P)^2^+6.3865P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2734
_refine_ls_wR_factor_ref         0.2744
_reflns_number_gt                1034
_reflns_number_total             1088
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1000005.cif
_cod_data_source_block           PCOD1000005
_cod_original_cell_volume        1063.9(4)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7233565