Tris(1,4-dimethylpyridinium) aquaheptakis(dimethylformamide-κ<i>O</i>)lanthanum(III) diphosphatooctadecatungsten dimethylformamide disolvate
Xue-Jie Tan; Si-Xiu Sun; Dian-Xiang Xing; Acta Crystallographica Section E 62 (2006) m2252–m2254; doi:10.1107/S1600536806032351

data_2210355
_publ_section_title
;
 Tris(1,4-dimethylpyridinium)
 aquaheptakis(dimethylformamide-\k<i>O</i>)lanthanum(III)
 diphosphatooctadecatungsten dimethylformamide disolvate
;
_journal_coeditor_code           OB2046
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2252
_journal_page_last               m2254
_journal_paper_doi               10.1107/S1600536806032351
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'(C7 H10 N)3 [La (P2 W18 O62) (C3 H7 N O)7 (H2 O)], 2C3 H7 N O'
_chemical_formula_moiety
'3C7 H10 N +, C21 H51 La N7 O70 P2 W18 3-, 2C3 H7 N O'
_chemical_formula_sum            'C48 H95 La N12 O72 P2 W18'
_chemical_formula_weight         5502.51
_chemical_name_systematic
;
Tris(1,4-dimethylpyridinium) aquaheptakis(dimethylformamide-\kO)lanthanum(III)
diphosphatooctadecatungste dimethylformamide disolvate
;
_space_group_IT_number           33
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_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
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_cell_length_b                   14.804(7)
_cell_length_c                   18.441(9)
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_cell_measurement_temperature    298(2)
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_cell_measurement_theta_min      1.47
_cell_volume                     10639(9)
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_computing_molecular_graphics    SHELXTL
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_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
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_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
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_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_theta_max         26.75
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    19.896
_exptl_absorpt_correction_T_max  0.366
_exptl_absorpt_correction_T_min  0.003
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Parkin <i>et al.</i>,  1995)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    3.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             9848
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_refine_ls_abs_structure_details 'Flack (1983), 9699 Friedel pairs'
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_refine_ls_R_factor_gt           0.1057
_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^)+(0.1368P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2396
_refine_ls_wR_factor_ref         0.2619
_reflns_number_gt                15566
_reflns_number_total             21381
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob2046.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (9
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' 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 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (9
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' 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 
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_cod_database_code               2210355
_cod_database_fobs_code          2210355