Pressure-Induced Conductivity and Yellow-to-Black Piezochromism in a Layered Cu-Cl Hybrid Perovskite.
Jaffe, Adam; Lin, Yu; Mao, Wendy L.; Karunadasa, Hemamala I.; Journal of the American Chemical Society 137 (2015) 1673–1678; doi:10.1021/ja512396m

data_4123343
_publ_section_title
;
 Pressure-Induced Conductivity and Yellow-to-Black Piezochromism in a
 Layered Cu-Cl Hybrid Perovskite.
;
_journal_issue                   4
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1673
_journal_page_last               1678
_journal_paper_doi               10.1021/ja512396m
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'Cl4 Cu, C6 H18 N2 O2'
_chemical_formula_sum            'C6 H18 Cl4 Cu N2 O2'
_chemical_formula_weight         355.56
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
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_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5603(15)
_cell_length_b                   23.571(5)
_cell_length_c                   7.5396(15)
_cell_measurement_temperature    100(2)
_cell_volume                     1343.6(5)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12539
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         27.820
_diffrn_reflns_theta_min         3.085
_exptl_absorpt_coefficient_mu    3.044
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.6526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS Inc.)'
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.002
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.671
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         1230
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.671
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0372P)^2^+5.7521P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0650
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1116
_reflns_number_total             1230
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja512396m_si_002.cif
_cod_data_source_block           aj47b
_cod_depositor_comments
'Adding full bibliography for 4123342--4123345.cif.'
_cod_database_code               4123343
_shelx_estimated_absorpt_t_min   0.863
_shelx_estimated_absorpt_t_max   0.994
_shelxl_version_number           2013-4
_shelx_res_checksum              34934
_shelx_hkl_checksum              60853