A Novel Chainlike As-V-O Polymer Based on a Transition Metal Complex and a Dimeric Polyoxoanion
Xiao-Bing Cui; Ji-Qing Xu; He Meng; Shou-Tian Zheng; Guo-Yu Yang; Inorganic Chemistry 43 (2004) 8005–8009; doi:10.1021/ic0492892

data_4312178
_publ_section_title
;
 A Novel Chainlike As-V-O Polymer Based on a Transition Metal Complex and
 a Dimeric Polyoxoanion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8005
_journal_page_last               8009
_journal_paper_doi               10.1021/ic0492892
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C10 H52 As8 Cl N10 Ni3.5 O47 V13'
_chemical_formula_weight         2567.13
_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                83.88(3)
_cell_angle_beta                 86.04(3)
_cell_angle_gamma                64.66(3)
_cell_formula_units_Z            2
_cell_length_a                   13.358(3)
_cell_length_b                   14.198(3)
_cell_length_c                   19.723(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3360.3(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22778
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.04
_exptl_absorpt_coefficient_mu    6.720
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2472
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.269
_refine_diff_density_min         -1.480
_refine_diff_density_rms         0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     863
_refine_ls_number_reflns         15822
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1019P)^2^+5.4001P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1569
_reflns_number_gt                12592
_reflns_number_total             15822
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0492892si20040531_102413.cif
_cod_data_source_block           sad
_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_cell_volume        3360.2(12)
_cod_original_formula_sum        'C10 H52 As8 Cl N10 Ni3.50 O47 V13'
_cod_database_code               4312178