Synthesis and Properties of V6O16Cu(C4H4N2)2.(H2O)0.22(1): Charge Density Matching of a Metal-Segregated Layer Structure
Paul A. Maggard; Paul D. Boyle; Inorganic Chemistry 42 (2003) 4250–4252; doi:10.1021/ic0342649

data_4313878
_publ_contact_author_email       paul_maggard@ncsu.edu
_publ_contact_author_fax         919-515-5079
_publ_contact_author_phone       919-515-3616
_publ_section_title
;
 Synthesis and Properties of V6O16Cu(C4H4N2)2.(H2O)0.22(1): Charge Density
 Matching of a Metal-Segregated Layer Structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4250
_journal_page_last               4252
_journal_paper_doi               10.1021/ic0342649
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C8 H8.45 Cu N4 O16.22 V6'
_chemical_formula_sum            'C8 H8.45 Cu N4 O16.22 V6'
_chemical_formula_weight         789.37
_chemical_name_systematic        'V6O16Cu(C4H4N2)2 (H2O)0.22(1)'
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 112.895(18)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   22.121(6)
_cell_length_b                   9.3086(17)
_cell_length_c                   10.014(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    221
_cell_measurement_theta_max      18.00
_cell_measurement_theta_min      15.50
_cell_volume                     1899.6(9)
_computing_cell_refinement       'Nonius CAD4 Argus'
_computing_data_collection       'Nonius CAD4 Argus'
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      221
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       'Omega scan b/P/b        '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .045
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3398
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.20
_diffrn_standards_decay_%        3.5
_diffrn_standards_interval_time  80
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.02
_exptl_absorpt_correction_T_max  .9998
_exptl_absorpt_correction_T_min  .8688
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'NRCVAX ABSORP'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    2.760
_exptl_crystal_description       'rectangular platelet'
_exptl_crystal_F_000             1534.54
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .16
_exptl_crystal_size_min          .08
_refine_diff_density_max         .86
_refine_diff_density_min         -.66
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.50
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         1392
_refine_ls_R_factor_all          .045
_refine_ls_R_factor_obs          .035
_refine_ls_shift/esd_max         .000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     '1/(\s^2^(F)+ .0005F^2^) '
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .044
_refine_ls_wR_factor_obs         .044
_reflns_number_observed          1393
_reflns_number_total             1656
_reflns_observed_criterion       'Inet > 1.0\s(Inet)'
_cod_data_source_file            ic0342649si20030521_090603.cif
_cod_data_source_block           x03023
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1899.6(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C8 H8.45 Cu N4 O16.22 V6 '
_cod_database_code               4313878