Gd(NO<sub>3</sub>)(Se<sub>2</sub>O<sub>5</sub>)·3H<sub>2</sub>O: a nitrate-selenite nonlinear optical material with a short ultraviolet cutoff edge.
Wu, Chao; Li, Longhua; Lin, Lin; Huang, Zhipeng; Humphrey, Mark G.; Zhang, Chi; Dalton transactions (Cambridge, England : 2003) 49 (2020) 3253–3259; doi:10.1039/d0dt00116c

data_7703510
_publ_section_title
;
 Gd(NO<sub>3</sub>)(Se<sub>2</sub>O<sub>5</sub>)&#x00B7;3H<sub>2</sub>O: a
 nitrate-selenite nonlinear optical material with a short ultraviolet
 cutoff edge.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3253
_journal_page_last               3259
_journal_paper_doi               10.1039/d0dt00116c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'Gd H6 N O11 Se2'
_chemical_formula_weight         511.23
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-07-27 deposited with the CCDC.	2020-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.2509(8)
_cell_length_b                   7.0944(9)
_cell_length_c                   20.747(3)
_cell_measurement_reflns_used    3000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0268
_cell_measurement_theta_min      3.0347
_cell_volume                     920.1(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  bruker-CCD
_diffrn_measurement_method       'w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0620
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            5408
_diffrn_reflns_theta_full        27.06
_diffrn_reflns_theta_max         27.06
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    15.173
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.691
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelike
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.241
_refine_diff_density_min         -2.127
_refine_diff_density_rms         0.308
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1992
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0313P)^2^+5.4634P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0842
_reflns_number_gt                1813
_reflns_number_total             1992
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0dt00116c2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7703510.cif.'
_cod_original_sg_symbol_H-M      P212121
_cod_original_formula_sum        'H6 Gd N O11 Se2'
_cod_database_code               7703510