Crystal structure of bis(4-aminopyridinium) oxonium chromo(III)-hexamolybdate(VI) dihydrate, [C5H7N2]2[H3O][CrMo6(OH)6O18] · 2H2O
Xiang-Jiang Wu; Xiao-Ming Shen; Peng Zhang; Qian Deng; Shu-Zi Lü; Tie-Jun Cai; Zeitschrift für Kristallographie - New Crystal Structures 226 (2011) 387–; doi:

data_8103145
_publ_section_title
;
 Crystal structure of bis(4-aminopyridinium) oxonium
 chromo(III)-hexamolybdate(VI) dihydrate, [C5H7N2]2[H3O][CrMo6(OH)6O18]
 &#x00B7; 2H2O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              387
_journal_volume                  226
_journal_year                    2011
_chemical_formula_sum            'C10 H27 Cr Mo6 N4 O27'
_chemical_formula_weight         1263.00
_chemical_name_systematic
; 
bi-4-aminopyridinium
hexahydrogen chromo(III)-hexamolybdate(VI) tetrahydrate, 
(C~5~H~7~N~2~)~2~(H~3~O)[CrMo~6~(OH)~6~O~18~] 2H~2~O 
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.976(5)
_cell_angle_beta                 78.016(5)
_cell_angle_gamma                86.207(5)
_cell_formula_units_Z            1
_cell_length_a                   7.951(5)
_cell_length_b                   10.036(5)
_cell_length_c                   10.345(5)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      20.1
_cell_volume                     805.7(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6917
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.689
_exptl_absorpt_correction_T_max  0.6578
_exptl_absorpt_correction_T_min  0.4281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             607
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.511
_refine_diff_density_min         -2.347
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       0.0073(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         2751
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0659P)^2^+4.4395P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1159
_reflns_number_gt                2601
_reflns_number_total             2751
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3401.cff
_cod_data_source_block           sxm13
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8103145