#------------------------------------------------------------------------------
#$Date: 2020-10-04 06:14:16 +0300 (Sun, 04 Oct 2020) $
#$Revision: 257077 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/75/4517511.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4517511
loop_
_publ_author_name
'Song, Ning'
'Chen, Shao-Peng'
'Fan, Xiao-Wei'
'Tan, Yu-Hui'
'Wei, Wen-Juan'
'Tang, Yun-Zhi'
_publ_section_title
;
 Regulating Reversible Phase Transition Behaviors by Poly-H/F Substitution
 in Hybrid Perovskite-Like 2[CH2FCH2NH3]·[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         'Cd0.25 Cl, 0.5(C2 H2 F N)'
_chemical_formula_sum            'C H1.5 Cd0.25 Cl F0.5 N0.5'
_chemical_formula_weight         93.58
_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   mixed
_atom_sites_solution_primary     dual
_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            16
_cell_length_a                   7.4525(7)
_cell_length_b                   21.842(2)
_cell_length_c                   7.5766(6)
_cell_measurement_reflns_used    3562
_cell_measurement_temperature    300
_cell_measurement_theta_max      27.506
_cell_measurement_theta_min      3.272
_cell_volume                     1233.30(19)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      300.0
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4681
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.584
_diffrn_reflns_theta_min         3.273
_exptl_absorpt_coefficient_mu    2.622
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1185 before and 0.0443 after correction.
The Ratio of minimum to maximum transmission is 0.5979.
The λ/2 correction factor is Not present.
;
_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    2.016
_exptl_crystal_description       plank
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         744
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0314
_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/[σ²(Fo²)+(0.0508P)²+3.8037P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0872
_reflns_Friedel_coverage         0.000
_reflns_number_gt                709
_reflns_number_total             744
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao0c00113_si_002.cif
_cod_data_source_block           mo_lysn19300k_0m
_cod_depositor_comments
;Adding full bibliography for 4517507--4517511.cif.

 Adding full bibliography for 4517507--4517511.cif.
;
_cod_original_cell_volume        1233.29(19)
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_original_formula_sum        'C H1.50 Cd0.25 Cl F0.50 N0.50'
_cod_database_code               4517511
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.622
_shelx_estimated_absorpt_t_min   0.507
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Others
 Fixed Sof: H1b(0.5) F1(0.5) C2(0.5) H2(0.5)
3.a Rotating group:
 N1(H1a,H1b)
3.b Ternary CH refined with riding coordinates:
 C2(H2)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.5000 0.5000 0.5000 0.0285(2) Uani 1 4 d S T P . .
Cl1 Cl 0.7500 0.51396(7) 0.7500 0.0497(3) Uani 1 2 d S T P . .
Cl2 Cl 0.5000 0.38613(6) 0.5492(2) 0.0586(4) Uani 1 2 d S T P . .
N1 N 0.5000 0.3986(3) 0.9761(7) 0.0667(18) Uani 1 2 d S T P . .
H1A H 0.4537 0.3930 0.8730 0.080 Uiso 0.5 1 d R U P . .
H1B H 0.4377 0.4255 1.0325 0.080 Uiso 0.5 1 d R U P . .
C1 C 0.5000 0.3421(4) 1.0708(13) 0.115(4) Uani 1 2 d S T P . .
F1 F 0.4010(15) 0.2770(4) 0.8763(15) 0.158(5) Uani 0.5 1 d . . P . .
C2 C 0.427(5) 0.2889(7) 1.036(3) 0.23(3) Uani 0.5 1 d . . P . .
H2 H 0.3605 0.2668 1.1278 0.272 Uiso 0.5 1 calc R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cd1 Cl1 180.0 . 9_666 ?
Cl1 Cd1 Cl1 91.679(10) . 6_654 ?
Cl1 Cd1 Cl1 88.321(10) 9_666 6_654 ?
Cl1 Cd1 Cl1 180.0 6_654 14_457 ?
Cl1 Cd1 Cl1 88.321(10) . 14_457 ?
Cl1 Cd1 Cl1 91.679(10) 9_666 14_457 ?
Cl2 Cd1 Cl1 89.55(4) . 6_654 ?
Cl2 Cd1 Cl1 90.45(4) 9_666 6_654 ?
Cl2 Cd1 Cl1 89.55(4) 9_666 . ?
Cl2 Cd1 Cl1 90.45(4) . . ?
Cl2 Cd1 Cl1 89.55(4) . 9_666 ?
Cl2 Cd1 Cl1 90.45(4) 9_666 9_666 ?
Cl2 Cd1 Cl1 89.55(4) 9_666 14_457 ?
Cl2 Cd1 Cl1 90.45(4) . 14_457 ?
Cl2 Cd1 Cl2 180.0 . 9_666 ?
Cd1 Cl1 Cd1 166.91(7) . 6_655 ?
C2 C1 N1 131.7(11) . . ?
C2 C1 N1 131.7(11) 12_655 . ?
C2 C1 C2 49(3) . 12_655 ?
C2 F1 F1 81.2(19) . 12_655 ?
F1 C2 C1 116(2) . . ?
C2 C2 C1 65.4(16) 12_655 . ?
C2 C2 F1 98.8(19) 12_655 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 Cl1 2.6743(2) 14_457 ?
Cd1 Cl1 2.6743(2) 9_666 ?
Cd1 Cl1 2.6743(2) . ?
Cd1 Cl1 2.6743(2) 6_654 ?
Cd1 Cl2 2.5149(13) . ?
Cd1 Cl2 2.5150(13) 9_666 ?
Cl1 Cd1 2.6743(2) 6_655 ?
N1 C1 1.427(10) . ?
C1 C2 1.31(2) . ?
C1 C2 1.31(2) 12_655 ?
F1 F1 1.47(2) 12_655 ?
F1 C2 1.253(18) . ?
C2 C2 1.09(8) 12_655 ?
