Two Polyoxophosphotungstates Formed by Wells−Dawson Cores Linked through W−O−W Linkages
Lin, Bi-Zhou; He, Li-Wen; Xu, Bai-Huan; Li, Xiao-Li; Li, Zhen; Liu, Pei-De; Crystal Growth & Design 9 (2009) 273–; doi:10.1021/cg8004486

data_4511173
_publ_section_title
;
 Two Polyoxophosphotungstates Formed by Wells&#x2212;Dawson Cores Linked
 through W&#x2212;O&#x2212;W Linkages
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              273
_journal_paper_doi               10.1021/cg8004486
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety
'C6 H20 Cu N4 O61 P2 W18, C6 H20 Cu N4, 2(C3 H11 N2), 9(H2 O)'
_chemical_formula_sum            'C18 H80 Cu2 N12 O70 P2 W18'
_chemical_formula_weight         5083.10
_chemical_name_systematic
; 
 ? 
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.556(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.690(2)
_cell_length_b                   24.187(5)
_cell_length_c                   31.111(7)
_cell_measurement_reflns_used    5238
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.13
_cell_measurement_theta_min      1.86
_cell_volume                     8755(3)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            19494
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    24.158
_exptl_absorpt_correction_T_max  0.2481
_exptl_absorpt_correction_T_min  0.0977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'brownish red'
_exptl_crystal_density_diffrn    3.857
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             9008
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.782
_refine_diff_density_min         -1.368
_refine_diff_density_rms         0.399
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         9747
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0601
_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^)+(0.0985P)^2^+979.5289P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1711
_refine_ls_wR_factor_ref         0.1754
_reflns_number_gt                9204
_reflns_number_total             9747
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg8004486_si_002.cif
_cod_data_source_block           (II)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/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      'C2/c  '
_cod_database_code               4511173