Regulating Reversible Phase Transition Behaviors by Poly-H/F Substitution in Hybrid Perovskite-Like 2[CH2FCH2NH3]·[CdCl4]
Song, Ning; Chen, Shao-Peng; Fan, Xiao-Wei; Tan, Yu-Hui; Wei, Wen-Juan; Tang, Yun-Zhi; ACS Omega 5 (2020) 6773–6780; doi:10.1021/acsomega.0c00113

data_4517507
_publ_section_title
;
 Regulating Reversible Phase Transition Behaviors by Poly-H/F Substitution
 in Hybrid Perovskite-Like 2[CH2FCH2NH3]&#x00B7;[CdCl4]
;
_journal_issue                   12
_journal_name_full               'ACS Omega'
_journal_page_first              6773
_journal_page_last               6780
_journal_paper_doi               10.1021/acsomega.0c00113
_journal_volume                  5
_journal_year                    2020
_chemical_formula_moiety         '0.5(Cd2 Cl8), 2(C2 H5 F3 N)'
_chemical_formula_sum            'C4 H10 Cd Cl4 F6 N2'
_chemical_formula_weight         454.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-11-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.831(6)
_cell_length_b                   7.3258(17)
_cell_length_c                   7.3487(18)
_cell_measurement_reflns_used    5858
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.812
_cell_measurement_theta_min      3.155
_cell_volume                     1390.6(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8225
_diffrn_reflns_theta_full        27.83
_diffrn_reflns_theta_max         27.83
_diffrn_reflns_theta_min         2.89
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.385
_exptl_absorpt_correction_T_max  0.788
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.170
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.592
_refine_diff_density_min         -1.086
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1648
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0345P)^2^+17.3923P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                1416
_reflns_number_total             1648
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ao0c00113_si_006.cif
_cod_data_source_block           t20180824cspf_c_3__0m
_cod_depositor_comments
;Adding full bibliography for 4517507--4517511.cif.

 Adding full bibliography for 4517507--4517511.cif.
;
_cod_database_code               4517507
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H,H) groups
2.a Riding coordinates:
 N1(H1A,H1B,H1C)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1D,H1E)
;
_olex2_submission_special_instructions 'No special instructions were received'