#------------------------------------------------------------------------------
#$Date: 2020-10-06 09:07:11 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257233 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/70/7127079.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_7127079
loop_
_publ_author_name
'Cao, Liling'
'Luo, Min'
'Lin, Chensheng'
'Zhou, Yuqiao'
'Zhao, Dan'
'Yan, Tao'
'Ye, Ning'
_publ_section_title
;
 From centrosymmetric to noncentrosymmetric: intriguing structure
 evolution in d¹⁰-transition metal iodate fluorides.
;
_journal_issue                   73
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10734
_journal_page_last               10737
_journal_paper_doi               10.1039/d0cc02532a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'Cd F I O3'
_chemical_formula_sum            'Cd F I O3'
_chemical_formula_weight         306.30
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-27 deposited with the CCDC.	2020-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.5051(4)
_cell_length_b                   5.7913(4)
_cell_length_c                   10.9326(7)
_cell_measurement_reflns_used    9275
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      30.54
_cell_measurement_theta_min      3.70
_cell_volume                     348.55(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            651
_diffrn_reflns_point_group_measured_fraction_full 0.624
_diffrn_reflns_point_group_measured_fraction_max 0.608
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.537
_diffrn_reflns_theta_min         3.727
_exptl_absorpt_coefficient_mu    14.987
_exptl_absorpt_correction_T_max  0.432999
_exptl_absorpt_correction_T_min  0.294916
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'TWINABS (Bruker AXS Inc. 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.837
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.141
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.089
_refine_diff_density_max         4.302
_refine_diff_density_min         -1.490
_refine_diff_density_rms         0.344
_refine_ls_abs_structure_details
; 
No quotients, so Flack parameter determined by classical intensity fit 
;
_refine_ls_abs_structure_Flack   0.43(9)
_refine_ls_extinction_coef       0.0157(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         651
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0272
_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)+(0.0258P)²+6.0504P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0634
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.000
_reflns_Friedel_fraction_max     0.000
_reflns_number_gt                646
_reflns_number_total             651
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc02532a2.cif
_cod_data_source_block           yen003
_cod_depositor_comments
'Adding full bibliography for 7127078--7127079.cif.'
_cod_database_code               7127079
_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. 
;
_exptl_absorpt_special_details
; 
 -The numerical absorption corrections were used for sets with
 transmission factors of 0.294916 - 0.432999 by TWINABS (version
 2012/1). The Rint value has dropped from 0.3670 before absorption
 correctionto 0.0475 after absorption correction.
;
_shelx_res_file
; 
TITL yen003.res in P2(1)2(1)2(1) 
    yen003.res 
    created by SHELXL-2018/3 at 17:58:33 on 06-Jul-2020 
CELL 0.71073   5.5051   5.7913  10.9326  90.000  90.000  90.000 
ZERR    4.00   0.0004   0.0004   0.0007   0.000   0.000   0.000 
LATT -1 
SYMM 0.5-X, -Y, 0.5+Z 
SYMM -X, 0.5+Y, 0.5-Z 
SYMM 0.5+X, 0.5-Y, -Z 
SFAC O F CD I 
UNIT 12 4 4 4 
TEMP -133.15 
  
L.S. 10 
ACTA 
  
WGHT    0.025800    6.050400 
EXTI    0.015682 
BASF   0.02796 
FVAR       0.44438 
I     4    0.024952    0.401861    0.116077    11.00000    0.00520    0.00650 = 
         0.00574   -0.00130   -0.00056    0.00056 
CD    3    0.044721    0.679522   -0.144935    11.00000    0.00587    0.00606 = 
         0.00539   -0.00090   -0.00108    0.00023 
F     2   -0.243350    0.435220   -0.211697    11.00000    0.00773    0.00807 = 
         0.01120    0.00013   -0.00085   -0.00070 
O1    1    0.181859    0.350694   -0.027508    11.00000    0.01074    0.00803 = 
         0.00830    0.00102    0.00659    0.00213 
O2    1    0.267874    0.543930    0.202574    11.00000    0.00661    0.00484 = 
         0.00833    0.00079   -0.00341   -0.00156 
O3    1   -0.122786    0.661074    0.052696    11.00000    0.00693    0.00801 = 
         0.00912    0.00141    0.00362    0.00444 
HKLF 5 
  
  
  
  
REM  yen003.res in P2(1)2(1)2(1) 
REM wR2 = 0.063420, GooF = S = 1.17452, Restrained GooF = 1.17452 for all data 
REM R1 = 0.027165 for 646 Fo > 4sig(Fo) and 0.027443 for all 651 data 
REM 57 parameters refined using 0 restraints 
  
END 
  
WGHT      0.0258      6.0504 
  
REM Highest difference peak  4.302,  deepest hole -1.490,  1-sigma level  0.344 
Q1    1  -0.0342  0.3143  0.1459  11.00000  0.05    4.30 
Q2    1  -0.0137  0.5966 -0.1083  11.00000  0.05    4.14 
Q3    1  -0.0175  0.7664 -0.1216  11.00000  0.05    1.91 
Q4    1   0.0055  0.6411 -0.1909  11.00000  0.05    1.24 
Q5    1  -0.0570  0.4859  0.1400  11.00000  0.05    0.95 
Q6    1   0.0734  0.5990  0.1362  11.00000  0.05    0.95 
Q7    1   0.0616  0.8299 -0.0455  11.00000  0.05    0.93 
Q8    1   0.4883  0.4577  0.1195  11.00000  0.05    0.82 
Q9    1   0.0067  0.5497 -0.1909  11.00000  0.05    0.80 
Q10   1  -0.1003  0.3158 -0.1413  11.00000  0.05    0.79 
Q11   1  -0.1897  0.5774  0.0367  11.00000  0.05    0.79 
Q12   1  -0.5502  0.4770 -0.1574  11.00000  0.05    0.77 
Q13   1  -0.2456  0.2588 -0.1463  11.00000  0.05    0.75 
Q14   1  -0.4719  0.4150 -0.1041  11.00000  0.05    0.74 
Q15   1   0.1438  0.2238 -0.0250  11.00000  0.05    0.71 
Q16   1   0.2851  0.5200  0.2664  11.00000  0.05    0.71 
Q17   1  -0.0518  0.4428 -0.1581  11.00000  0.05    0.70 
Q18   1  -0.0041  0.4039  0.0766  11.00000  0.05    0.69 
Q19   1   0.0363  0.2284 -0.1597  11.00000  0.05    0.69 
Q20   1   0.2570  0.6038  0.2071  11.00000  0.05    0.67 
;
_shelx_res_checksum              61709
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'
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
I I 0.02495(10) 0.40186(9) 0.11608(4) 0.00581(16) Uani 1 1 d . . . . .
Cd Cd 0.04472(12) 0.67952(11) -0.14494(5) 0.00578(17) Uani 1 1 d . . . . .
F F -0.2433(11) 0.4352(10) -0.2117(5) 0.0090(11) Uani 1 1 d . . . . .
O1 O 0.1819(13) 0.3507(12) -0.0275(6) 0.0090(13) Uani 1 1 d . . . . .
O2 O 0.2679(13) 0.5439(11) 0.2026(6) 0.0066(13) Uani 1 1 d . . . . .
O3 O -0.1228(12) 0.6611(12) 0.0527(6) 0.0080(12) Uani 1 1 d . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I 0.0052(2) 0.0065(2) 0.0057(2) -0.00130(17) -0.00056(19) 0.00056(19)
Cd 0.0059(3) 0.0061(3) 0.0054(3) -0.0009(2) -0.0011(2) 0.0002(2)
F 0.008(2) 0.008(2) 0.011(3) 0.000(2) -0.001(2) -0.001(2)
O1 0.011(3) 0.008(3) 0.008(3) 0.001(2) 0.007(2) 0.002(3)
O2 0.007(3) 0.005(3) 0.008(3) 0.001(2) -0.003(2) -0.002(2)
O3 0.007(3) 0.008(3) 0.009(3) 0.001(3) 0.004(2) 0.004(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
O1 I O2 99.9(3) . . ?
O1 I O3 91.0(3) . . ?
O2 I O3 98.6(3) . . ?
O1 I Cd 46.5(2) . . ?
O2 I Cd 101.8(2) . . ?
O3 I Cd 44.6(2) . . ?
F Cd O3 164.4(2) . 4_565 ?
F Cd O2 83.2(2) . 4_465 ?
O3 Cd O2 111.8(2) 4_565 4_465 ?
F Cd O2 74.5(2) . 2_564 ?
O3 Cd O2 100.6(3) 4_565 2_564 ?
O2 Cd O2 118.71(13) 4_465 2_564 ?
F Cd O3 89.6(2) . . ?
O3 Cd O3 85.81(13) 4_565 . ?
O2 Cd O3 91.3(2) 4_465 . ?
O2 Cd O3 143.1(2) 2_564 . ?
F Cd O1 84.1(2) . . ?
O3 Cd O1 80.4(3) 4_565 . ?
O2 Cd O1 154.3(2) 4_465 . ?
O2 Cd O1 78.8(2) 2_564 . ?
O3 Cd O1 66.3(2) . . ?
F Cd F 119.62(11) . 3_554 ?
O3 Cd F 71.1(2) 4_565 3_554 ?
O2 Cd F 72.3(2) 4_465 3_554 ?
O2 Cd F 71.3(2) 2_564 3_554 ?
O3 Cd F 143.2(2) . 3_554 ?
O1 Cd F 133.3(2) . 3_554 ?
F Cd I 87.16(15) . . ?
O3 Cd I 80.82(17) 4_565 . ?
O2 Cd I 123.95(17) 4_465 . ?
O2 Cd I 111.24(17) 2_564 . ?
O3 Cd I 33.35(16) . . ?
O1 Cd I 33.02(15) . . ?
F Cd I 151.65(14) 3_554 . ?
Cd F Cd 106.1(2) . 3_544 ?
I O1 Cd 100.5(3) . . ?
I O2 Cd 130.9(3) . 4_565 ?
I O2 Cd 116.1(3) . 2_565 ?
Cd O2 Cd 106.7(3) 4_565 2_565 ?
I O3 Cd 121.1(3) . 4_465 ?
I O3 Cd 102.1(3) . . ?
Cd O3 Cd 134.5(3) 4_465 . ?
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
I O1 1.816(6) . ?
I O2 1.833(7) . ?
I O3 1.843(7) . ?
I Cd 3.2772(8) . ?
Cd F 2.247(6) . ?
Cd O3 2.285(7) 4_565 ?
Cd O2 2.299(7) 4_465 ?
Cd O2 2.349(7) 2_564 ?
Cd O3 2.352(6) . ?
Cd O1 2.418(7) . ?
Cd F 2.418(6) 3_554 ?
