#------------------------------------------------------------------------------
#$Date: 2020-10-06 09:07:11 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257233 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/70/7127078.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_7127078
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         'F I O3 Zn'
_chemical_formula_sum            'F I O3 Zn'
_chemical_formula_weight         259.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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                 95.943(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.0197(4)
_cell_length_b                   5.2136(4)
_cell_length_c                   12.4572(10)
_cell_measurement_reflns_used    7255
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.29
_cell_volume                     324.26(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 1.000
_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_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8172
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.523
_diffrn_reflns_theta_min         3.288
_exptl_absorpt_coefficient_mu    16.948
_exptl_absorpt_correction_T_max  0.3222
_exptl_absorpt_correction_T_min  0.2022
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.311
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.108
_refine_diff_density_max         0.948
_refine_diff_density_min         -2.035
_refine_diff_density_rms         0.351
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.290
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         748
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.290
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0229
_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)+(0.0191P)²+2.4413P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0562
_refine_ls_wR_factor_ref         0.0565
_reflns_Friedel_coverage         0.000
_reflns_number_gt                736
_reflns_number_total             748
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc02532a2.cif
_cod_data_source_block           yen002
_cod_depositor_comments
'Adding full bibliography for 7127078--7127079.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7127078
_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. 
;
_shelx_estimated_absorpt_t_min   0.195
_shelx_estimated_absorpt_t_max   0.262
_exptl_absorpt_special_details
; 
 The numerical absorption corrections were used for sets with
 transmission factors of 0.195 - 0.262 by SADABS (version
 2016/2). The Rint value has dropped from 0.1563 before absorption
 correction to 0.0517 after absorption correction.
;
_shelx_res_file
; 
TITL yen002.res in P2(1)/n 
    yen002.res 
    created by SHELXL-2018/3 at 21:02:06 on 29-Jun-2020 
REM Old TITL yen002 in P2(1)/n 
  
REM SHELXT solution in P2(1)/n 
REM R1 0.043,  Rweak 0.003,  Alpha 0.021,  Orientation as input 
REM Formula found by SHELXT:  F4 Zn I 
  
CELL  0.71073   5.0197   5.2136  12.4572   90.000   95.943   90.000 
ZERR    4.000   0.0004   0.0004   0.0010    0.000    0.003    0.000 
LATT  1 
SYMM 1/2-X, 1/2+Y, 1/2-Z 
SFAC O F ZN I 
UNIT 12 4 4 4 
TEMP -133.150 
SIZE 0.108 0.14 0.143 
  
L.S. 10 
ACTA 
CONF 
  
EADP O1 O2 O3 
  
WGHT    0.019100    2.441300 
FVAR       0.14034 
I     4    0.015699    0.683342    0.330954    11.00000    0.00392    0.00597 = 
         0.00313    0.00025   -0.00065   -0.00014 
ZN    3    0.529630    0.243632    0.434128    11.00000    0.00629    0.00578 = 
         0.00434    0.00023   -0.00056   -0.00041 
F     2    0.734101   -0.077685    0.474818    11.00000    0.00727    0.00943 = 
         0.00888    0.00108    0.00058    0.00122 
O1    1    0.150401    0.587080    0.207343    11.00000    0.00836    0.00982 = 
         0.00522   -0.00048   -0.00140   -0.00015 
O2    1    0.282984    0.566724    0.429530    11.00000    0.00836    0.00982 = 
         0.00522   -0.00048   -0.00140   -0.00015 
O3    1   -0.212505    0.416881    0.333495    11.00000    0.00836    0.00982 = 
         0.00522   -0.00048   -0.00140   -0.00015 
HKLF 4 
  
  
  
  
REM  yen002.res in P2(1)/n 
REM wR2 = 0.056540, GooF = S = 1.28979, Restrained GooF = 1.28979 for all data 
REM R1 = 0.022894 for 736 Fo > 4sig(Fo) and 0.023344 for all 748 data 
REM 43 parameters refined using 0 restraints 
  
END 
  
WGHT      0.0191      2.4413 
  
REM Highest difference peak  0.948,  deepest hole -2.035,  1-sigma level  0.351 
Q1    1   0.4320  0.6871  0.2001  11.00000  0.05    0.95 
Q2    1  -0.1318  0.3310  0.3392  11.00000  0.05    0.92 
Q3    1  -0.4220  0.6245  0.2892  11.00000  0.05    0.84 
Q4    1   0.3830  0.4713  0.3847  11.00000  0.05    0.81 
Q5    1   0.1314  0.3494  0.4361  11.00000  0.05    0.73 
Q6    1   0.2130  0.4981  0.4582  11.00000  0.05    0.73 
Q7    1   0.7198 -0.3202  0.4021  11.00000  0.05    0.71 
Q8    1  -0.1241  0.3446  0.2197  11.00000  0.05    0.71 
Q9    1   0.6897 -0.2746  0.4145  11.00000  0.05    0.69 
Q10   1   0.3921  0.6264  0.4214  11.00000  0.05    0.67 
Q11   1   0.2041  0.7214  0.1867  11.00000  0.05    0.67 
Q12   1   0.6385 -0.1482  0.3803  11.00000  0.05    0.66 
Q13   1  -0.2907  0.6658  0.3020  11.00000  0.05    0.66 
Q14   1   0.7496 -0.3364  0.4991  11.00000  0.05    0.65 
Q15   1   0.0797  0.4528  0.1944  11.00000  0.05    0.65 
Q16   1   0.0401  0.3423  0.2625  11.00000  0.05    0.65 
Q17   1   0.3684  0.5346  0.4996  11.00000  0.05    0.65 
Q18   1   0.3928  0.8211  0.3815  11.00000  0.05    0.63 
Q19   1   0.8917 -0.0239  0.5550  11.00000  0.05    0.63 
Q20   1   0.1230  0.8340  0.1750  11.00000  0.05    0.63 
;
_shelx_res_checksum              38902
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.01570(6) 0.68334(6) 0.33095(2) 0.00441(13) Uani 1 1 d . . . . .
Zn Zn 0.52963(11) 0.24363(12) 0.43413(5) 0.00555(16) Uani 1 1 d . . . . .
F F 0.7341(6) -0.0777(6) 0.4748(2) 0.0085(6) Uani 1 1 d . . . . .
O1 O 0.1504(7) 0.5871(7) 0.2073(3) 0.0079(4) Uani 1 1 d . . . . .
O2 O 0.2830(7) 0.5667(7) 0.4295(3) 0.0079(4) Uani 1 1 d . . . . .
O3 O -0.2125(7) 0.4169(7) 0.3335(3) 0.0079(4) 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 0.00392(18) 0.00597(19) 0.00313(19) 0.00025(10) -0.00065(12) -0.00014(10)
Zn 0.0063(3) 0.0058(3) 0.0043(3) 0.0002(2) -0.0006(2) -0.0004(2)
F 0.0073(13) 0.0094(15) 0.0089(14) 0.0011(12) 0.0006(11) 0.0012(11)
O1 0.0084(9) 0.0098(10) 0.0052(10) -0.0005(8) -0.0014(8) -0.0002(8)
O2 0.0084(9) 0.0098(10) 0.0052(10) -0.0005(8) -0.0014(8) -0.0002(8)
O3 0.0084(9) 0.0098(10) 0.0052(10) -0.0005(8) -0.0014(8) -0.0002(8)
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'
Zn Zn 0.2839 1.4301 '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
O3 I O1 95.45(17) . . ?
O3 I O2 98.95(16) . . ?
O1 I O2 99.56(16) . . ?
F Zn F 81.28(13) . 3_656 ?
F Zn O1 93.04(14) . 2_545 ?
F Zn O1 93.18(14) 3_656 2_545 ?
F Zn O2 165.69(14) . . ?
F Zn O2 86.55(13) 3_656 . ?
O1 Zn O2 95.14(14) 2_545 . ?
F Zn O3 100.35(13) . 1_655 ?
F Zn O3 177.15(13) 3_656 1_655 ?
O1 Zn O3 84.42(14) 2_545 1_655 ?
O2 Zn O3 92.12(14) . 1_655 ?
F Zn O2 90.81(14) . 3_666 ?
F Zn O2 90.70(14) 3_656 3_666 ?
O1 Zn O2 174.91(15) 2_545 3_666 ?
O2 Zn O2 81.79(15) . 3_666 ?
O3 Zn O2 91.61(14) 1_655 3_666 ?
F Zn Zn 40.91(9) . 3_656 ?
F Zn Zn 40.37(9) 3_656 3_656 ?
O1 Zn Zn 94.10(11) 2_545 3_656 ?
O2 Zn Zn 126.52(11) . 3_656 ?
O3 Zn Zn 141.22(11) 1_655 3_656 ?
O2 Zn Zn 91.00(10) 3_666 3_656 ?
Zn F Zn 98.72(13) . 3_656 ?
I O1 Zn 116.51(19) . 2 ?
I O2 Zn 132.8(2) . . ?
I O2 Zn 128.5(2) . 3_666 ?
Zn O2 Zn 98.22(15) . 3_666 ?
I O3 Zn 140.8(2) . 1_455 ?
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 O3 1.803(4) . ?
I O1 1.815(4) . ?
I O2 1.827(4) . ?
Zn F 2.002(3) . ?
Zn F 2.025(3) 3_656 ?
Zn O1 2.064(4) 2_545 ?
Zn O2 2.088(4) . ?
Zn O3 2.097(4) 1_655 ?
Zn O2 2.102(4) 3_666 ?
Zn Zn 3.0556(12) 3_656 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 I O1 Zn 93.5(2) . . . 2 ?
O2 I O1 Zn -166.44(19) . . . 2 ?
O3 I O2 Zn 61.0(3) . . . . ?
O1 I O2 Zn -36.1(3) . . . . ?
O3 I O2 Zn -128.7(2) . . . 3_666 ?
O1 I O2 Zn 134.1(2) . . . 3_666 ?
O1 I O3 Zn 171.0(3) . . . 1_455 ?
O2 I O3 Zn 70.4(3) . . . 1_455 ?
