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_4002675
_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_sum            'C3.38 H0.12 Cl Cu N0.25'
_chemical_formula_weight         143.15
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_Hall           'I -4'
_space_group_name_H-M_alt        'I -4'
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-11-24 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   7.4676(12)
_cell_length_b                   7.4676(12)
_cell_length_c                   39.564(10)
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    360(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     2206.3(7)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker Apex2 SAINT (Bruker, 2014)'
_computing_molecular_graphics    'XP in SHELXTL-plus, Bruker 2014'
_computing_publication_material  'SHELXL2014/7, Sheldrick, G. M. 2014'
_computing_structure_refinement  'SHELXL2014/7, Sheldrick G. M. 2014'
_computing_structure_solution    'SHELXL2014/7, Sheldrick G. M. 2014'
_diffrn_ambient_temperature      360(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            33949
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.561
_diffrn_reflns_theta_min         1.029
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.280
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_description       plate
_exptl_crystal_F_000             1090
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.050
_refine_diff_density_max         3.433
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.384
_refine_ls_abs_structure_details
; 
 Flack x determined using 624 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.52(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.180
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         2396
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      2.248
_refine_ls_R_factor_all          0.1720
_refine_ls_R_factor_gt           0.1180
_refine_ls_shift/su_max          4.360
_refine_ls_shift/su_mean         0.472
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2876
_refine_ls_wR_factor_ref         0.3166
_reflns_Friedel_coverage         0.911
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.915
_reflns_number_gt                1590
_reflns_number_total             2396
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm6b02208_si_003.cif
_cod_data_source_block           caue7
_cod_original_cell_volume        2206.3(9)
_cod_database_code               4002675
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.223
_shelx_estimated_absorpt_t_max   0.814
_shelx_res_checksum              31957
_shelx_hkl_checksum              44350