New Lanthanide Mixed-Valent Vanadium(III/IV) Oxosilicates, Ln4V(5-x)Zn(x)Si4O22 (Ln = La, Ce, Pr, and Nd), Crystallizing in a Quasi Two-Dimensional Rutile-Based Structure.
Abeysinghe, Dileka; Smith, Mark D.; Yeon, Jeongho; Morrison, Gregory; zur Loye, Hans-Conrad; Inorganic chemistry 55 (2016) 1821–1830; doi:10.1021/acs.inorgchem.5b02735

data_4347114
_publ_section_title
;
 New Lanthanide Mixed-Valent Vanadium(III/IV) Oxosilicates,
 Ln4V(5-x)Zn(x)Si4O22 (Ln = La, Ce, Pr, and Nd), Crystallizing in a Quasi
 Two-Dimensional Rutile-Based Structure.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1821
_journal_page_last               1830
_journal_paper_doi               10.1021/acs.inorgchem.5b02735
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'Ce4 O22 Si4 V4.77 Zn0.23'
_chemical_formula_sum            'Ce4 O22 Si4 V4.77 Zn0.23'
_chemical_formula_weight         1282.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 100.5431(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4380(5)
_cell_length_b                   5.6120(2)
_cell_length_c                   22.1173(9)
_cell_measurement_reflns_used    9740
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      40.376
_cell_measurement_theta_min      3.084
_cell_volume                     1639.80(11)
_computing_cell_refinement       'SAINT Version 8.34a (Bruker, 2014)'
_computing_data_collection       'Bruker APEXII v2014.9-0 (Bruker, 2014)'
_computing_data_reduction        'SAINT Version 8.34a (Bruker, 2014)'
_computing_molecular_graphics    various
_computing_publication_material  various
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      301(2)
_diffrn_detector_area_resol_mean 10.4
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_Laue_measured_fraction_full 0.998
_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       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            73953
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        40.395
_diffrn_reflns_theta_max         40.395
_diffrn_reflns_theta_min         3.084
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    14.200
_exptl_absorpt_correction_T_max  0.1733
_exptl_absorpt_correction_T_min  0.0670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2014/4 (Bruker, 2014)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.197
_exptl_crystal_description       needle
_exptl_crystal_F_000             2323
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.549
_refine_diff_density_min         -1.617
_refine_diff_density_rms         0.218
_refine_ls_extinction_coef       0.00070(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.315
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         5208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.315
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0175
_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^)+(0.0114P)^2^+6.3002P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0411
_refine_ls_wR_factor_ref         0.0422
_reflns_number_gt                4858
_reflns_number_total             5208
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02735_si_002.cif
_cod_data_source_block           da1182brt
_cod_original_cell_volume        1639.79(11)
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               4347114
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.184
_shelx_estimated_absorpt_t_max   0.483
_shelx_res_checksum              5484
_shelx_hkl_checksum              9965