NaKV4O9·2H2O: a new 2D magnetic compound with a 1/5-depleted square lattice.
Cui, Meiyan; He, Zhangzhen; Wang, Nannan; Tang, Yingying; Guo, Wenbin; Zhang, Suyun; Wang, Lin; Xiang, Hongping; Dalton transactions (Cambridge, England : 2003) 45 (2016) 5234–5239; doi:10.1039/c5dt04745e

data_7038357
_publ_section_title
;
 NaKV4O9&#x00B7;2H2O: a new 2D magnetic compound with a 1/5-depleted
 square lattice.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5234
_journal_page_last               5239
_journal_paper_doi               10.1039/c5dt04745e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'H4 K Na O11 V4'
_chemical_formula_sum            'H4 K Na O11 V4'
_chemical_formula_weight         445.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.455(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.257(8)
_cell_length_b                   15.475(16)
_cell_length_c                   8.373(8)
_cell_measurement_reflns_used    1269
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5516
_cell_measurement_theta_min      2.6325
_cell_volume                     1069.8(18)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Mercury2(2*2 bin device) '
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5977
_diffrn_reflns_theta_full        27.37
_diffrn_reflns_theta_max         27.37
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    3.861
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8390
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Gray
_exptl_crystal_density_diffrn    2.768
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.0500
_refine_diff_density_max         1.741
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1224
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0384P)^2^+7.2228P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1006
_reflns_number_gt                1103
_reflns_number_total             1224
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04745e1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7038357.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7038357