Copper pyrazole directed crystallization of decavanadates: synthesis and characterization of {Cu(pz)}4[{Cu(pz)3}2V10O28] and (Hpz)2[{Cu(pz)4}2V10O28]·2H2O
Thomas, Jency; Agarwal, Monika; Ramanan, Arunachalam; Chernova, Natasha; Whittingham, M. Stanley; CrystEngComm 11 (2009) 625–; doi:10.1039/b815840a

data_7200430
_publ_section_title
;
 Copper pyrazole directed crystallization of decavanadates: synthesis
 and characterization of {Cu(pz)}4[{Cu(pz)3}2V10O28] and
 (Hpz)2[{Cu(pz)4}2V10O28]&#x00B7;2H2O
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_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              625
_journal_paper_doi               10.1039/b815840a
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C12 H16 Cu N8 O14 V5, C3 H5 N2, O'
_chemical_formula_sum            'C15 H21 Cu N10 O15 V5'
_chemical_formula_weight         899.67
_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           'SHELXTL-NT2000 ver.6.12'
_cell_angle_alpha                114.660(3)
_cell_angle_beta                 107.439(2)
_cell_angle_gamma                91.639(3)
_cell_formula_units_Z            2
_cell_length_a                   11.582(2)
_cell_length_b                   11.659(1)
_cell_length_c                   12.451(2)
_cell_measurement_reflns_used    4332
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      2.45
_cell_volume                     1434.7(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13722
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    2.377
_exptl_absorpt_correction_T_max  0.742
_exptl_absorpt_correction_T_min  0.480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    2.083
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             890
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.258
_exptl_crystal_size_min          0.129
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.244
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         5059
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.244
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0613P)^2^+2.9855P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1396
_reflns_number_gt                4609
_reflns_number_total             5059
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b815840a.txt
_cod_data_source_block           ma77d1m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7200430