YCu(TeO~3~)~2~(NO~3~)(H~2~O)~3~: a novel layered tellurite
Mills, Stuart J.; Dunstan, Maja A.; Christy, Andrew G.; Acta Crystallographica Section E 72 (2016) 1138–1142; doi:10.1107/S2056989016011464

data_2241771
_publ_section_title
;
 YCu(TeO~3~)~2~(NO~3~)(H~2~O)~3~: a novel layered tellurite
;
_journal_coeditor_code           WM5307
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1138
_journal_page_last               1142
_journal_paper_doi               10.1107/S2056989016011464
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'Y Cu (Te O3)2 (N O3) (H2 O)3'
_chemical_formula_moiety         'Cu H4 O8 Te2 Y, N O3, H2 O'
_chemical_formula_sum            'Cu H6 N O12 Te2 Y'
_chemical_formula_weight         619.71
_chemical_name_common
'Yttrium copper (II) tellurite (IV) nitrate trihydrate'
_chemical_name_systematic
;
Yttrium(III) copper(II) bis[trioxidotellurate(IV)] nitrate trihydrate
;
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.63(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2560(15)
_cell_length_b                   20.654(4)
_cell_length_c                   7.0160(14)
_cell_measurement_reflns_used    20243
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.04
_cell_measurement_theta_min      2.82
_cell_volume                     1048.0(4)
_computing_cell_refinement
;
<i>XDS</i> (Kabsch, 2010)
;
_computing_data_collection       'local program'
_computing_data_reduction
;
XPREP (Bruker, 2001)
;
_computing_molecular_graphics
;
Crystalmaker (Palmer, 2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'ADSC Quantum 315r detector'
_diffrn_measurement_method       '\f scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0542
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_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            20336
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.042
_diffrn_reflns_theta_min         2.816
_diffrn_standards_interval_count 1
_diffrn_standards_interval_time  60
_diffrn_standards_number         360
_exptl_absorpt_coefficient_mu    13.058
_exptl_absorpt_correction_T_max  0.4326
_exptl_absorpt_correction_T_min  0.2948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2001)
;
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    3.928
_exptl_crystal_description       prism
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.454
_refine_diff_density_min         -1.556
_refine_ls_extinction_coef       0.0094(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2901
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0329
_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^)+11.0043P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0737
_reflns_number_gt                2810
_reflns_number_total             2901
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5307sup1.cif
_cod_data_source_block           I
_cod_database_code               2241771
_shelx_hkl_checksum              2026
_shelx_res_checksum              52774
_cod_database_fobs_code 2241771