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_4517510
_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), C4 H12 F4 N2'
_chemical_formula_sum            'C4 H12 Cd Cl4 F4 N2'
_chemical_formula_weight         418.36
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4610(7)
_cell_length_b                   23.412(2)
_cell_length_c                   7.5566(7)
_cell_measurement_reflns_used    5084
_cell_measurement_temperature    340(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      4.40
_cell_volume                     1320.0(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      340.01
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5982
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.528
_diffrn_reflns_theta_min         3.209
_exptl_absorpt_coefficient_mu    2.482
_exptl_absorpt_correction_type   none
_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    2.105
_exptl_crystal_description       prism
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.169
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         806
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.235
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0557P)^2^+14.2540P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1423
_reflns_Friedel_coverage         0.000
_reflns_number_gt                684
_reflns_number_total             806
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao0c00113_si_004.cif
_cod_data_source_block           1
_cod_depositor_comments
;Adding full bibliography for 4517507--4517511.cif.

 Adding full bibliography for 4517507--4517511.cif.
;
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_database_code               4517510
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.789
_shelx_estimated_absorpt_t_min   0.523
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All N(H,H,H) groups
2. Restrained distances
 F1-C2 = F2-C2
 1.3 with sigma of 0.02
 C1-C2
 1.5 with sigma of 0.02
 C1-N1
 1.5 with sigma of 0.2
 C2-N1
 2.4 with sigma of 0.02
 F1-C1 = F2-C1
 2.2 with sigma of 0.02
3. Rigid bond restraints
 C2
 with sigma for 1-2 distances of 0.1 and sigma for 1-3 distances of 0.1
 C1, C2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N1, C1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C2: within 2A with sigma of 0.1 and sigma for terminal atoms of 0.2
C1 \\sim C2: within 2A with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
5. Others
 Fixed Sof: H1a(0.5) H1b(0.5) H1c(0.5) C1(0.5) H1e(0.5) H1d(0.5) H2(0.5)
 F1(0.5) F2(0.5)
6.a Riding coordinates:
 N1(H1a,H1b,H1c), C1(H1e,H1d), C2(H2)
;
_shelx_res_checksum              83229
_shelx_hkl_checksum              95958
_olex2_submission_special_instructions 'No special instructions were received'