Bis(trimethylenediammonium) hexaaquacopper(II) decavanadate heptahydrate
Zhao, Qi-Hua; Du, Lin; Fang, Rui-Bing; Acta Crystallographica Section E 62 (2006) m360–m362; doi:10.1107/S1600536806002236

data_2208073
_publ_section_title
;
 Bis(trimethylenediammonium) hexaaquacopper(II) decavanadate
 heptahydrate
;
_journal_coeditor_code           HB6314
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m360
_journal_page_last               m362
_journal_paper_doi               10.1107/S1600536806002236
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C3 H12 N2)2 [Cu (H2 O1)6] [V10 O28], 7H2 O'
_chemical_formula_moiety
'2C3 H12 N2 2+, Cu H12 O6 2+, O28 V10 4-, 7H2 O'
_chemical_formula_sum            'C6 H50 Cu N4 O41 V10'
_chemical_formula_weight         1407.44
_chemical_name_systematic
;
Bis(trimethylenediammonium) hexaaquacopper(II) decavanadate hepatahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.62(3)
_cell_angle_beta                 103.14(3)
_cell_angle_gamma                100.17(3)
_cell_formula_units_Z            2
_cell_length_a                   10.351(2)
_cell_length_b                   11.125(2)
_cell_length_c                   18.536(4)
_cell_measurement_reflns_used    5958
_cell_measurement_temperature    253(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.06
_cell_volume                     2037.7(8)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      253(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24545
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.816
_exptl_absorpt_correction_T_max  0.710
_exptl_absorpt_correction_T_min  0.605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1402
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.530
_refine_diff_density_min         -1.811
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         9825
_refine_ls_number_restraints     105
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0587P)^2^+0.0005P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0785
_reflns_number_gt                8442
_reflns_number_total             9825
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6314.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap and geom' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               2208073
_cod_database_fobs_code          2208073