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#$Date: 2023-11-02 02:03:13 +0200 (Thu, 02 Nov 2023) $
#$Revision: 287235 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/43/7714369.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_7714369
loop_
_publ_author_name
'Lunardi, Andressa'
'Bortolotto, Tanize'
'Nunes Cechin, Camila'
'Daudt, Natália de Freitas'
'Mello, Melina de Azevedo'
'Dos Santos, Sailer S.'
'Cargnelutti, Roberta'
'Lang, Ernesto Schulz'
'Tirloni, Bárbara'
_publ_section_title
;
 Novel organically linked ZnII hydrogenselenite coordination
 polymers: synthesis, characterization, and efficient TiO₂
 photosensitization for enhanced photocatalytic hydrogen production.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt03094f
_journal_year                    2023
_chemical_formula_moiety         'C10 H10 N2 O6 Se2 Zn'
_chemical_formula_sum            'C10 H10 N2 O6 Se2 Zn'
_chemical_formula_weight         477.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-01-23 deposited with the CCDC.	2023-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.478(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.9676(8)
_cell_length_b                   10.9596(5)
_cell_length_c                   7.4548(3)
_cell_measurement_reflns_used    9250
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      27.74
_cell_measurement_theta_min      2.22
_cell_volume                     1379.95(11)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX3 v2015.5-2 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Diamond (version 4.4.1)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2018)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            28932
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.604
_diffrn_reflns_theta_min         2.215
_diffrn_source                   'microfocus X ray tube'
_exptl_absorpt_coefficient_mu    7.083
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.298
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.154
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.028
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         2132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0246P)²+4.4731P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0727
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1504
_reflns_number_total             2132
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03094f2.cif
_cod_data_source_block           btal294_s_0m_a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7714369
_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   0.408
_shelx_estimated_absorpt_t_max   0.826
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
O1 O 0.59745(15) 0.4649(2) 0.3171(4) 0.0346(6) Uani 1 1 d . . . . .
Se1 Se 0.61014(2) 0.60051(3) 0.41275(5) 0.02823(11) Uani 1 1 d . . . . .
Zn1 Zn 0.500000 0.35438(5) 0.250000 0.02713(15) Uani 1 2 d S T P . .
C1 C 0.4563(2) 0.0851(3) 0.2271(5) 0.0308(8) Uani 1 1 d . . . . .
N1 N 0.42197(17) 0.1948(3) 0.2043(4) 0.0279(6) Uani 1 1 d . . . . .
C2 C 0.4125(3) -0.0214(4) 0.2121(6) 0.0477(11) Uani 1 1 d . . . . .
H2 H 0.437489 -0.096713 0.228341 0.057 Uiso 1 1 calc R U . . .
O2 O 0.52320(14) 0.6439(2) 0.4786(3) 0.0325(6) Uani 1 1 d . . . . .
C3 C 0.3320(3) -0.0151(4) 0.1730(7) 0.0544(12) Uani 1 1 d . . . . .
H3 H 0.301794 -0.086032 0.163094 0.065 Uiso 1 1 calc R U . . .
O3 O 0.61320(16) 0.6929(2) 0.2215(4) 0.0381(6) Uani 1 1 d . . . . .
H3A H 0.573106 0.681765 0.152977 0.057 Uiso 1 1 calc R U . . .
C4 C 0.2964(2) 0.0970(4) 0.1486(6) 0.0456(10) Uani 1 1 d . . . . .
H4 H 0.241923 0.103612 0.121412 0.055 Uiso 1 1 calc R U . . .
C5 C 0.3436(2) 0.1993(4) 0.1656(5) 0.0359(9) Uani 1 1 d . . . . .
H5 H 0.319679 0.275305 0.149232 0.043 Uiso 1 1 calc R U . . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Zn Zn 0.2839 1.4301 '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
Se1 O1 Zn1 134.23(14) . . ?
O1 Se1 O2 107.49(12) . . ?
O1 Se1 O3 100.44(13) . . ?
O2 Se1 O3 99.79(13) . . ?
O1 Zn1 O1 108.46(14) 2_655 . ?
O1 Zn1 O2 88.90(10) 2_655 6_565 ?
O1 Zn1 O2 90.50(10) . 6_565 ?
O1 Zn1 O2 90.50(10) 2_655 5_666 ?
O1 Zn1 O2 88.90(10) . 5_666 ?
O2 Zn1 O2 178.96(14) 6_565 5_666 ?
O1 Zn1 N1 163.03(10) 2_655 2_655 ?
O1 Zn1 N1 88.44(10) . 2_655 ?
O2 Zn1 N1 89.48(10) 6_565 2_655 ?
O2 Zn1 N1 91.34(10) 5_666 2_655 ?
O1 Zn1 N1 88.44(10) 2_655 . ?
O1 Zn1 N1 163.03(10) . . ?
O2 Zn1 N1 91.34(10) 6_565 . ?
O2 Zn1 N1 89.48(10) 5_666 . ?
N1 Zn1 N1 74.71(15) 2_655 . ?
N1 C1 C2 121.6(3) . . ?
N1 C1 C1 116.2(2) . 2_655 ?
C2 C1 C1 122.3(2) . 2_655 ?
C5 N1 C1 118.2(3) . . ?
C5 N1 Zn1 125.2(2) . . ?
C1 N1 Zn1 116.4(2) . . ?
C3 C2 C1 119.4(4) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
Se1 O2 Zn1 122.61(13) . 5_666 ?
C2 C3 C4 119.3(4) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
Se1 O3 H3A 109.5 . . ?
C3 C4 C5 118.1(4) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
N1 C5 C4 123.3(4) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
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
O1 Se1 1.654(2) . ?
O1 Zn1 2.072(2) . ?
Se1 O2 1.668(2) . ?
Se1 O3 1.754(3) . ?
Zn1 O2 2.098(2) 6_565 ?
Zn1 O2 2.098(2) 5_666 ?
Zn1 N1 2.201(3) 2_655 ?
Zn1 N1 2.201(3) . ?
C1 N1 1.339(4) . ?
C1 C2 1.383(5) . ?
C1 C1 1.489(7) 2_655 ?
N1 C5 1.334(5) . ?
C2 C3 1.372(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.374(6) . ?
C3 H3 0.9300 . ?
O3 H3A 0.8200 . ?
C4 C5 1.376(5) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3A O2 0.82 1.87 2.685(4) 172.3 2_655 yes
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
Zn1 O1 Se1 O2 5.7(2) . . . . ?
Zn1 O1 Se1 O3 -98.1(2) . . . . ?
C2 C1 N1 C5 -0.3(5) . . . . ?
C1 C1 N1 C5 -179.1(4) 2_655 . . . ?
C2 C1 N1 Zn1 176.3(3) . . . . ?
C1 C1 N1 Zn1 -2.5(5) 2_655 . . . ?
N1 C1 C2 C3 0.0(7) . . . . ?
C1 C1 C2 C3 178.7(5) 2_655 . . . ?
O1 Se1 O2 Zn1 106.88(16) . . . 5_666 ?
O3 Se1 O2 Zn1 -148.80(15) . . . 5_666 ?
C1 C2 C3 C4 0.3(7) . . . . ?
C2 C3 C4 C5 -0.3(7) . . . . ?
C1 N1 C5 C4 0.3(6) . . . . ?
Zn1 N1 C5 C4 -176.0(3) . . . . ?
C3 C4 C5 N1 0.0(6) . . . . ?
