#------------------------------------------------------------------------------
#$Date: 2023-04-04 13:14:41 +0300 (Tue, 04 Apr 2023) $
#$Revision: 282331 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/62/7246282.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_7246282
loop_
_publ_author_name
'Lv, Junai'
'Li, Qi'
'Guan, Xin'
'Lin, Na'
'Zhang, Jian'
'Jia, Zhitai'
'Tao, Xutang'
_publ_section_title
;
 Shedding light on intrinsic characteristics and optical properties of
 novel selenite and tellurite crystals ZrSe2O6, HfSe2O6 and HfTe3O8
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1675
_journal_page_last               1682
_journal_paper_doi               10.1039/D2CE01627C
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'O6 Se2 Zr'
_chemical_formula_weight         345.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_audit_update_record
;
2022-12-05 deposited with the CCDC.	2023-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.177(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.9739(3)
_cell_length_b                   8.6018(5)
_cell_length_c                   6.9520(5)
_cell_measurement_reflns_used    3088
_cell_measurement_temperature    289.(2)
_cell_measurement_theta_max      29.1378
_cell_measurement_theta_min      3.9199
_cell_volume                     279.18(3)
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.12'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 946)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      289.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       'omega and phi scan'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_type           'Mo Ka'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5853
_diffrn_reflns_theta_full        29.18
_diffrn_reflns_theta_max         29.18
_diffrn_reflns_theta_min         3.92
_diffrn_source                   'Incoatec ims 3.0'
_diffrn_source_type              microfocus
_exptl_absorpt_coefficient_mu    14.961
_exptl_absorpt_correction_T_max  0.51
_exptl_absorpt_correction_T_min  0.34
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    4.106
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             312
_exptl_crystal_recrystallization_method ???
_exptl_crystal_size_max          0.056
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.052
_refine_diff_density_max         1.258
_refine_diff_density_min         -1.276
_refine_ls_extinction_coef       0.024(2)
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         757
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0354
_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)+(0.0122P)²+7.6591P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                687
_reflns_number_total             757
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01627c2.cif
_cod_data_source_block           20220308ZrSeOF
_cod_depositor_comments
'Adding full bibliography for 7246282--7246284.cif.'
_cod_original_formula_sum        ' Zr Se2 O6 '
_cod_database_code               7246282
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr Zr01 0 0.5 0.5 0.0093(3) Uani d . P S 1 . .
Se Se2 0.34923(15) 0.12957(8) 0.65769(11) 0.0130(2) Uani d . . . 1 . .
O O3 0.1128(12) 0.0361(7) 0.7402(9) 0.0206(12) Uani d . . . 1 . .
O O4 0.6407(11) 0.1408(7) 0.8713(9) 0.0208(12) Uani d . . . 1 . .
O O5 0.2322(12) 0.3142(7) 0.6532(9) 0.0224(12) Uani d . . . 1 . .
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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O5 Zr01 O5 3_566 . 180.0(3) ?
O5 Zr01 O4 3_566 4_465 89.1(2) ?
O5 Zr01 O4 . 4_465 90.9(2) ?
O5 Zr01 O4 3_566 2_656 90.9(2) ?
O5 Zr01 O4 . 2_656 89.1(2) ?
O4 Zr01 O4 4_465 2_656 180.0(3) ?
O5 Zr01 O3 3_566 2_556 93.6(2) ?
O5 Zr01 O3 . 2_556 86.4(2) ?
O4 Zr01 O3 4_465 2_556 90.6(2) ?
O4 Zr01 O3 2_656 2_556 89.4(2) ?
O5 Zr01 O3 3_566 4_565 86.4(2) ?
O5 Zr01 O3 . 4_565 93.6(2) ?
O4 Zr01 O3 4_465 4_565 89.4(2) ?
O4 Zr01 O3 2_656 4_565 90.6(2) ?
O3 Zr01 O3 2_556 4_565 180.0 ?
O3 Se2 O4 . . 102.6(3) ?
O3 Se2 O5 . . 100.3(3) ?
O4 Se2 O5 . . 98.6(3) ?
Se2 O3 Zr01 . 2_546 142.5(3) ?
Se2 O4 Zr01 . 2_646 134.0(3) ?
Se2 O5 Zr01 . . 151.0(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zr01 O5 3_566 2.043(5) ?
Zr01 O5 . 2.043(5) ?
Zr01 O4 4_465 2.088(5) ?
Zr01 O4 2_656 2.088(5) ?
Zr01 O3 2_556 2.091(6) ?
Zr01 O3 4_565 2.091(6) ?
Se2 O3 . 1.680(5) ?
Se2 O4 . 1.683(5) ?
Se2 O5 . 1.688(6) ?
