Organically templated zinc selenite compounds: synthesis, structural chemistry and DFT calculations
Lunardi, Andressa; Nunes Cechin, Camila; Lang, Ernesto Schulz; Cargnelutti, Roberta; Ramirez Pineda, Nahum; Piquini, Paulo Cesar; Burrow, Robert Alan; Santos dos Santos, Sailer; Bortolotto, Tanize; Tirloni, Bárbara; New Journal of Chemistry 44 (2020) 6699–6703; doi:10.1039/D0NJ00343C

data_7059435
_publ_section_title
;
 Organically templated zinc selenite compounds: synthesis, structural
 chemistry and DFT calculations
;
_journal_issue                   17
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6699
_journal_page_last               6703
_journal_paper_doi               10.1039/D0NJ00343C
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C40 H32 N8 O12 Se4 Zn4, 11(H2O)'
_chemical_formula_sum            'C40 H54 N8 O23 Se4 Zn4'
_chemical_formula_weight         1592.23
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-02-11 deposited with the CCDC.	2020-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                100.648(2)
_cell_angle_beta                 107.253(2)
_cell_angle_gamma                107.393(2)
_cell_formula_units_Z            1
_cell_length_a                   9.6069(6)
_cell_length_b                   12.3824(8)
_cell_length_c                   12.6845(8)
_cell_measurement_reflns_used    9853
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.57
_cell_measurement_theta_min      2.39
_cell_volume                     1311.77(15)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0698
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15888
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.642
_diffrn_reflns_theta_min         2.756
_diffrn_source                   'microfocus X ray tube'
_exptl_absorpt_coefficient_mu    4.671
_exptl_absorpt_correction_T_max  0.862220
_exptl_absorpt_correction_T_min  0.699571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; SADABS (version 2014/5; Bruker, 2014) was used to perform the
multi-scan absorption correction.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.016
_exptl_crystal_description       block
_exptl_crystal_F_000             790
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.036
_refine_diff_density_max         1.227
_refine_diff_density_min         -1.020
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         8071
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0474P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0940
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5768
_reflns_number_total             8071
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj00343c24.cif
_cod_data_source_block           btal51_s_0m_4_a_referee
_cod_depositor_comments
;Adding full bibliography for 7059435--7059436.cif.

 Adding full bibliography for 7059435--7059436.cif.
;
_cod_database_code               7059435
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.545
_shelx_estimated_absorpt_t_max   0.850
_shelx_res_checksum              7990