Poly[tetrakis(4-aminopyridinium) [hexadeca-μ-oxo-decaoxooctamolybdate(VI)]]
Nelson, James R.; Narducci Sarjeant, Amy; Norquist, Alexander J.; Acta Crystallographica Section E 62 (2006) m1731–m1733; doi:10.1107/S160053680602486X

data_2209848
_publ_section_title
;
 Poly[tetrakis(4-aminopyridinium)
 [hexadeca-\m-oxo-decaoxooctamolybdate(VI)]]
;
_journal_coeditor_code           HB2099
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1731
_journal_page_last               m1733
_journal_paper_doi               10.1107/S160053680602486X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         '4C5 H7 N2 +, Mo8 O26 4-'
_chemical_formula_sum            'C20 H28 Mo8 N8 O26'
_chemical_formula_weight         1564.00
_chemical_name_systematic
;
Poly[tetrakis(4-aminopyridinium) [hexadeca-\m-oxo-decaoxooctamolybdate]]
;
_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
_cell_angle_alpha                63.03(2)
_cell_angle_beta                 74.37(2)
_cell_angle_gamma                79.220(17)
_cell_formula_units_Z            1
_cell_length_a                   7.7680(18)
_cell_length_b                   11.923(2)
_cell_length_c                   12.208(4)
_cell_measurement_reflns_used    5670
_cell_measurement_temperature    110
_cell_measurement_theta_max      29
_cell_measurement_theta_min      4
_cell_volume                     967.7(5)
_computing_cell_refinement       'CrysAlis RED'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2004)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2004)'
_computing_molecular_graphics
;
ATOMS (Dowty, 2002)
;
_computing_publication_material
;
CRYSTALS
;
_computing_structure_refinement
;
CRYSTALS (Betteridge <i>et al.</i>,  2003)
;
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type
;
CrysAlis CCD
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10827
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         29.101
_diffrn_reflns_theta_min         3.832
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.609
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(DENZO/SCALEPACK; Otwinowski & Minor, 1997)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.684
_exptl_crystal_description       block
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.78
_refine_diff_density_min         -0.71
_refine_ls_extinction_coef       3.2(7)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_ref   0.8827
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3196
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0215
_refine_ls_shift/su_max          '< 0.001'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;w = [1-(F~o~-F~c~)^2^/36\s^2^(F)]^2^/[A~0~T~o~(x)-A~1~T~1~(x)...
 +A~n-1~T~2~(x)]
where T~i~ are the Chebychev polynomials, x=F~c~/F~max~ and
 A~i~ are
0.511 \\times 10^4^, -0.633 \\times 10^4^, 0.587 \\times
 10^4^,
-0.203 \\times 10^4^, 891 (Prince, 1982; Watkin, 1994)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0465
_refine_ls_wR_factor_gt          0.0465
_refine_ls_wR_factor_ref         0.0465
_reflns_number_gt                3196
_reflns_number_total             5089
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            hb2099.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2209848
_cod_database_fobs_code          2209848