Crystal structure of layered bis(ethylenediamine)nickel hexavanadate as a new representative of the V~6~O~14~ series
Zavalij, Peter Y.; Zhang, Fan; Whittingham, M. Stanley; Acta Crystallographica Section B 55 (1999) 953–962; doi:10.1107/S0108768199005467

data_2105553
_publ_section_title
;
 Crystal structure of layered bis(ethylenediamine)nickel hexavanadate as a
 new representative of the V~6~O~14~ series
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              953
_journal_page_last               962
_journal_paper_doi               10.1107/S0108768199005467
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '(N H2 C H2 C H2 N H2)2 Ni V6 O14'
_chemical_formula_moiety         'C4 H16 N4 Ni O14 V6 '
_chemical_formula_sum            'C4 H16 N4 Ni O14 V6'
_chemical_formula_weight         708.59
_chemical_name_systematic
' bis-ethylenediamine nickel hexavanadium tetradecaoxide'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 111.610(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.9311(11)
_cell_length_b                   17.127(2)
_cell_length_c                   6.6270(8)
_cell_measurement_reflns_used    1430
_cell_measurement_temperature    295
_cell_measurement_theta_max      28
_cell_measurement_theta_min      4.7
_cell_volume                     942.4(2)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
OrtepIII (Farrugia, 1997), CrystalDesigner (1997)
;
_computing_publication_material  CSD
_computing_structure_refinement  CSD
_computing_structure_solution    'CSD (Akeslrud et al, 1993)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Siemens Smart CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0514
_diffrn_reflns_av_sigmaI/netI    .0508
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3679
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         3.1
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.90
_exptl_absorpt_correction_T_max  .777
_exptl_absorpt_correction_T_min  .641
_exptl_absorpt_correction_type   'multi-scan SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.497
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             692
_exptl_crystal_size_max          .41
_exptl_crystal_size_mid          .16
_exptl_crystal_size_min          .06
_refine_diff_density_max         .925
_refine_diff_density_min         1.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.29
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     165
_refine_ls_number_reflns         1267
_refine_ls_R_factor_obs          .0600
_refine_ls_shift/esd_max         .01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s(F~o~)^2^ + 0.002F~o~^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0637
_reflns_number_observed          1267
_reflns_number_total             1684
_reflns_observed_criterion       'F~o~ > 4\s(F~o~)'
_cod_data_source_file            br0079.cif
_cod_data_source_block           OD-en2NiV6O14
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s(F~o~)^2^ +
0.002F~o~^2^)]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s(F~o~)^2^ + 0.002F~o~^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        942.4(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C4 H16 N4 Ni1 O14 V6 '
_cod_database_code               2105553