The generation of a novel polyoxometalate-based 3D framework following picolinate-chelation of tungsten and potassium centres.
Ritchie, Chris; Miller, Chloë E; Boskovic, Colette; Dalton transactions (Cambridge, England : 2003) 40 (2011) 12037–12039; doi:10.1039/c1dt10866b

data_7017268
_publ_section_title
;
 The generation of a novel polyoxometalate-based 3D framework following
 picolinate-chelation of tungsten and potassium centres.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12037
_journal_page_last               12039
_journal_paper_doi               10.1039/c1dt10866b
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C12 H74 As2 Dy2 K7 N2 Na O109 W21'
_chemical_formula_weight         6623.11
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
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_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
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_cell_formula_units_Z            8
_cell_length_a                   33.4649(8)
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_cell_length_c                   26.6222(6)
_cell_measurement_reflns_used    13354
_cell_measurement_temperature    130(2)
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_cell_measurement_theta_min      2.6382
_cell_volume                     23635.0(12)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXs-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w & \p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
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_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -38
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_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            68129
_diffrn_reflns_theta_full        61.66
_diffrn_reflns_theta_max         61.66
_diffrn_reflns_theta_min         3.33
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_exptl_absorpt_process_details   Abspack
_exptl_crystal_colour            colourless
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_exptl_crystal_density_meas      ?
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.024(8)
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1084P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1586
_refine_ls_wR_factor_ref         0.1636
_reflns_number_gt                25133
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10866b.txt
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Sphere' changed
to 'sphere' 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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

2024-03-11
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C48 H296 As8 Dy8 K28 N8 Na4 O436 W84'
_cod_original_formula_weight         26492.45
_cod_original_formula_units_Z            2
_cod_original_cell_volume        23635.0(10)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7017268