#------------------------------------------------------------------------------
#$Date: 2020-01-04 06:01:10 +0200 (Sat, 04 Jan 2020) $
#$Revision: 246583 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/00/03/8000395.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_8000395
loop_
_publ_author_name
'Luo, Binbin'
'Liang, Dehai'
'Sun, Shanshan'
'Xiao, Yonghong'
'Lian, Xin'
'Li, Xianli'
'Li, Ming-De'
'Huang, Xiao-Chun'
'Zhang, Jin Z.'
_publ_section_title
;
 Breaking Forbidden Transitions for Emission of Self-Trapped Excitons in
 Two Dimensional
 (F₂CHCH₂NH₃)₂CdBr₄
 Perovskite through Pb Alloying.
;
_journal_issue                   1
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              199
_journal_page_last               205
_journal_paper_doi               10.1021/acs.jpclett.9b03213
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         '0.5(Br8 Cd2), 2(C2 H6 F2 N)'
_chemical_formula_sum            'C4 H12 Br4 Cd F4 N2'
_chemical_formula_weight         596.20
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-04-05
_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                   7.8696(3)
_cell_length_b                   7.6640(2)
_cell_length_c                   22.6439(7)
_cell_measurement_reflns_used    2526
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      70.8920
_cell_measurement_theta_min      5.6390
_cell_volume                     1365.71(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_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    'XT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     32.00  76.00   0.50    0.50    --   39.10  57.00-180.00   88
  2  ω     11.00 124.00   0.50    0.50    --   39.10  57.00  30.00  226
  3  ω     31.00  95.00   0.50    0.50    --  104.60 -38.00   0.00  128
  4  ω     16.00 124.00   0.50    0.50    --  104.60 -50.00  60.00  216
  5  ω     64.00 160.00   0.50    0.50    --  104.60  77.00 -90.00  192
  6  ω     60.00 129.00   0.50    0.50    --  104.60  82.00-150.00  138
  7  ω     88.00 114.00   0.50    0.50    --   39.10  57.00-150.00   52
  8  ω     67.00 103.00   0.50    0.50    --   39.10  57.00 -90.00   72
  9  ω     18.00  44.00   0.50    0.50    --   39.10  57.00 -90.00   52
 10  ω     72.00  98.00   0.50    0.50    --  104.00  50.00-180.00   52
 11  ω    160.00 186.00   0.50    0.50    --  104.00  63.00-180.00   52
 12  ω    119.00 146.00   0.50    0.50    --  104.00  63.00-180.00   54
 13  ω     15.00  53.00   0.50    0.50    --  104.00  25.00 120.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0952237000
_diffrn_orient_matrix_UB_12      -0.1046037000
_diffrn_orient_matrix_UB_13      -0.0476979000
_diffrn_orient_matrix_UB_21      0.1634778000
_diffrn_orient_matrix_UB_22      -0.1026978000
_diffrn_orient_matrix_UB_23      -0.0136515000
_diffrn_orient_matrix_UB_31      -0.0498748000
_diffrn_orient_matrix_UB_32      -0.1378073000
_diffrn_orient_matrix_UB_33      0.0465182000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            3485
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.367
_diffrn_reflns_theta_min         3.904
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    26.772
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.06045
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.900
_exptl_crystal_description       plate
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.604
_refine_diff_density_min         -1.200
_refine_diff_density_rms         0.278
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         1297
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0373
_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)+(0.0812P)²+1.9651P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1080
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1259
_reflns_number_total             1297
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jz9b03213_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 8000395.cif.'
_cod_database_code               8000395
_shelx_shelxl_version_number     2018/3
_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.
;
_reflns_odcompleteness_completeness 99.45
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
2.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 9.213
_oxdiff_exptl_absorpt_empirical_full_min 0.459
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, 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
Cd1 Cd 0.500000 0.000000 0.500000 0.0134(2) Uani 1 2 d S T P
Br2 Br 0.29172(6) 0.29193(6) 0.48256(2) 0.0161(2) Uani 1 1 d . . .
Br1 Br 0.56254(6) -0.00993(6) 0.38359(2) 0.0159(2) Uani 1 1 d . . .
F2 F 0.3887(6) 0.7064(4) 0.28355(16) 0.0413(9) Uani 1 1 d . . .
F1 F 0.6189(5) 0.5582(7) 0.27486(16) 0.0513(10) Uani 1 1 d . . .
N1 N 0.5125(5) 0.5481(6) 0.3903(2) 0.0181(8) Uani 1 1 d . . .
H1A H 0.494930 0.662561 0.387649 0.022 Uiso 1 1 calc GR . .
H1B H 0.623075 0.526031 0.386770 0.022 Uiso 1 1 calc GR . .
H1C H 0.476100 0.510118 0.425259 0.022 Uiso 1 1 calc GR . .
C1 C 0.4500(7) 0.5389(8) 0.2845(3) 0.0248(11) Uani 1 1 d . . .
H1 H 0.398380 0.469782 0.252783 0.030 Uiso 1 1 calc R . .
C2 C 0.4177(6) 0.4570(7) 0.3423(2) 0.0223(10) Uani 1 1 d . . .
H2A H 0.452207 0.335529 0.340920 0.027 Uiso 1 1 calc R . .
H2B H 0.296900 0.460707 0.350739 0.027 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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
Br2 Cd1 Br2 180.0 . 5_656
Br2 Cd1 Br2 180.0 4_556 8_655
Br2 Cd1 Br2 92.545(4) 5_656 8_655
Br2 Cd1 Br2 92.545(5) . 4_556
Br2 Cd1 Br2 87.455(5) . 8_655
Br2 Cd1 Br2 87.455(4) 5_656 4_556
Br1 Cd1 Br2 89.752(14) 5_656 4_556
Br1 Cd1 Br2 89.752(14) . 8_655
Br1 Cd1 Br2 90.490(14) . 5_656
Br1 Cd1 Br2 90.248(14) . 4_556
Br1 Cd1 Br2 89.511(14) 5_656 5_656
Br1 Cd1 Br2 90.489(14) 5_656 .
Br1 Cd1 Br2 90.248(14) 5_656 8_655
Br1 Cd1 Br2 89.511(14) . .
Br1 Cd1 Br1 180.0 5_656 .
Cd1 Br2 Cd1 155.122(18) . 4_456
F2 C1 C2 110.6(5) . .
F1 C1 F2 103.9(5) . .
F1 C1 C2 111.0(5) . .
C1 C2 N1 111.2(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 Br2 2.8015(4) .
Cd1 Br2 2.8230(4) 8_655
Cd1 Br2 2.8015(4) 5_656
Cd1 Br2 2.8230(4) 4_556
Cd1 Br1 2.6826(5) 5_656
Cd1 Br1 2.6826(5) .
F2 C1 1.372(7) .
F1 C1 1.355(6) .
N1 C2 1.493(7) .
C1 C2 1.474(8) .
