Synthesis, characterization and structure of (NH<sub>4</sub>)<sub>4</sub>[Zn<sub>5</sub>VVO<sub>56</sub>H<sub>2</sub>(H<sub>2</sub>O)<sub>4</sub>] with a novel V<sub>5</sub>O<sub>14</sub> layer.
Yuan, Youyou; Wang, Xiaoge; Chen, Pohua; Sun, Junliang; Dalton transactions (Cambridge, England : 2003) 48 (2019) 4906–4911; doi:10.1039/c9dt00049f

data_7049488
_publ_section_title
;
 Synthesis, characterization and structure of
 (NH<sub>4</sub>)<sub>4</sub>[Zn<sub>5</sub>VVO<sub>56</sub>H<sub>2</sub>(H<sub>2</sub>O)<sub>4</sub>]
 with a novel V<sub>5</sub>O<sub>14</sub> layer.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4906
_journal_page_last               4911
_journal_paper_doi               10.1039/c9dt00049f
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'H26 N4 O60 V20 Zn5'
_chemical_formula_weight         2387.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-02-25 deposited with the CCDC.    2019-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.064(6)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   10.3342(6)
_cell_length_b                   8.1209(5)
_cell_length_c                   14.7616(9)
_cell_measurement_reflns_used    2053
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      27.5220
_cell_measurement_theta_min      3.6840
_cell_volume                     1211.48(13)
_computing_cell_refinement       'CrysAlisPro 1.171.39.9f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.9f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.9f (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'CrysAlisPro 1.171.39.9f (Rigaku OD, 2015)'
_diffrn_ambient_temperature      179.99(10)
_diffrn_detector_area_resol_mean 10.3914
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0823
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4271
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.897
_diffrn_reflns_theta_min         3.680
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    6.219
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;                                                         
CrysAlisPro 1.171.39.9f (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.         
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'black butterfly'
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.001
_refine_diff_density_max         1.336
_refine_diff_density_min         -1.034
_refine_diff_density_rms         0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         4271
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0573P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1184
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2811
_reflns_number_total             4271
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00049f2.cif
_cod_data_source_block           31
_cod_depositor_comments          'Adding full bibliography for 7049488.cif.'
_cod_database_code               7049488
_shelx_shelxl_version_number     2014/7
_exptl_absorpt_special_details
; 
 ?
;
_shelx_res_checksum              59274