Poly[bis(4-aminopyridinium) decaoxotrimolybdate(VI)]
Nelson, James R.; Narducci Sarjeant, Amy; Norquist, Alexander J.; Acta Crystallographica Section E 62 (2006) m1448–m1450; doi:10.1107/S1600536806019374

data_2209198
_publ_section_title
;
 Poly[bis(4-aminopyridinium) decaoxotrimolybdate(VI)]
;
_journal_coeditor_code           HB2065
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1448
_journal_page_last               m1450
_journal_paper_doi               10.1107/S1600536806019374
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C5 H7 N2)2 [Mo3 O10]'
_chemical_formula_moiety         '2C5 H7 N2 +, Mo3 O10 2-'
_chemical_formula_sum            'C10 H14 Mo3 N4 O10'
_chemical_formula_weight         638.06
_chemical_name_systematic
;
poly[bis(4-aminopyridinium) decaoxotrimolybdenum]
;
_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                65.05(4)
_cell_angle_beta                 89.94(3)
_cell_angle_gamma                72.91(3)
_cell_formula_units_Z            2
_cell_length_a                   8.045(3)
_cell_length_b                   10.376(5)
_cell_length_c                   11.538(4)
_cell_measurement_reflns_used    6705
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      32.0120
_cell_measurement_theta_min      3.8273
_cell_volume                     826.3(7)
_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 0.995
_diffrn_measured_fraction_theta_max 0.913
_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       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11942
_diffrn_reflns_theta_full        28.297
_diffrn_reflns_theta_max         32.156
_diffrn_reflns_theta_min         3.844
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.306
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'multifaceted crystal model (Clark & Reid, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.56
_refine_diff_density_min         -0.55
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8565
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3432
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0216
_refine_ls_shift/su_max          0.001077
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w = [1-(F~o~-F~c~)^2^/36\s^2^(F)]^2^/[(0.176 \\times 10^5^)T~o~(x)-
(0.227 \\times 10^5^)T~1~(x)+(0.215 \\times 10^5^)T~2~(x)-
(0.768 \\times 10^4^)T~3~(x)+(0.406 \\times 10^4^)T~4~(x)]
where T~i~ are the Chebychev polynomials and x=F~c~/F~max~
(Prince, 1982; Watkin, 1994)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0462
_refine_ls_wR_factor_gt          0.0462
_refine_ls_wR_factor_ref         0.0462
_reflns_number_gt                3432
_reflns_number_total             5309
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            hb2065.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_database_code               2209198