Reversible Medium-Dependent Solid‒Solid Phase Transformations in Two-Dimensional Hybrid Perovskites
Ferreira, Cauê F.; Pérez-Cordero, Eduardo E.; Abboud, Khalil A.; Talham, Daniel R.; Chemistry of Materials 28 (2016) 5522–; doi:10.1021/acs.chemmater.6b02208

data_4002676
_publ_section_title
;
 Reversible Medium-Dependent Solid--Solid Phase Transformations in
 Two-Dimensional Hybrid Perovskites
;
_journal_issue                   15
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5522
_journal_paper_doi               10.1021/acs.chemmater.6b02208
_journal_volume                  28
_journal_year                    2016
_chemical_formula_moiety         '2(C6 H13 N1 H3), (Cu Cl4)'
_chemical_formula_sum            'C12 H32 Cl4 Cu N2'
_chemical_formula_weight         409.74
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-11-06 # Formatted by publCIF
;
_cell_angle_alpha                81.916(1)
_cell_angle_beta                 79.455(1)
_cell_angle_gamma                88.315(1)
_cell_formula_units_Z            4
_cell_length_a                   10.4935(4)
_cell_length_b                   10.5081(4)
_cell_length_c                   18.6574(7)
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      32.54
_cell_measurement_theta_min      2.79
_cell_volume                     2002.43(13)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2 (Bruker, 2008)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL (Bruker, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Triumph'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            35500
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.96
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.616
_exptl_absorpt_correction_T_max  0.8448
_exptl_absorpt_correction_T_min  0.7319
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'based on measured indexed crystal faces, Bruker SHELXTL  v6.14 (Bruker 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.711
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         9198
_refine_ls_number_restraints     269
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.995
_refine_ls_shift/su_mean         0.054
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0964P)^2^+2.9402P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.1847
_reflns_number_gt                6343
_reflns_number_total             9198
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cm6b02208_si_002.cif
_cod_data_source_block           caue1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4002676