Ligand mediated valence fluctuation of copper in new hybrid materials constructed from decavanadate and a Cu(1,10-phenanthroline) complex.
Iyer, Abishek K.; Roy, Soumyabrata; Haridasan, Remesh; Sarkar, Sumanta; Peter, Sebastian C.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 2153–2160; doi:10.1039/c3dt52484a

data_7028807
_publ_section_title
;
 Ligand mediated valence fluctuation of copper in new hybrid materials
 constructed from decavanadate and a Cu(1,10-phenanthroline) complex.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2153
_journal_page_last               2160
_journal_paper_doi               10.1039/c3dt52484a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C24 H16 Cl2 Cu2 N4 O36 V10'
_chemical_formula_weight         1643.79
_chemical_name_systematic
;
 ?
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.440(2)
_cell_angle_beta                 92.315(2)
_cell_angle_gamma                98.160(2)
_cell_formula_units_Z            1
_cell_length_a                   8.3886(3)
_cell_length_b                   10.4266(4)
_cell_length_c                   13.5860(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1173.90(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.441
_diffrn_measured_fraction_theta_max 0.522
_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  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16075
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.19
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    3.003
_exptl_crystal_density_diffrn    2.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             798
_refine_diff_density_max         0.532
_refine_diff_density_min         -1.321
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       0.0038(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         4335
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0889P)^2^+0.8332P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1425
_reflns_number_gt                3760
_reflns_number_total             4335
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3dt52484a.txt
_cod_data_source_block           sad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7028807