The crystal structure of catena-poly[bis[3-azoniapentane-1,5-diammonium][bis(μ4-oxo)-tetrakis(μ3-oxo)-heptakis(μ2-oxo)-tetradecaoxo-octa-molybdenum] dihydrate], (C8H36N6O29Mo8) n
Wu-Hua, Chen; Dai-Bin, Yang; Zhao-Bin, Jiang; Zeitschrift für Kristallographie - New Crystal Structures 235 (2020) 879–880; doi:10.1515/ncrs-2020-0074

data_8105317
_publ_section_title
;
 The crystal structure of
 catena-poly[bis[3-azoniapentane-1,5-diammonium][bis(\m4-oxo)-tetrakis(\m3-oxo)-heptakis(\m2-oxo)-tetradecaoxo-octa-molybdenum]
 dihydrate], (C8H36N6O29Mo8) n
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              879
_journal_page_last               880
_journal_paper_doi               10.1515/ncrs-2020-0074
_journal_volume                  235
_journal_year                    2020
_chemical_formula_sum            'C8 H36 Mo8 N6 O29'
_chemical_formula_weight         1447.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 94.616(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.5883(4)
_cell_length_b                   9.4385(3)
_cell_length_c                   16.5154(7)
_cell_measurement_reflns_used    3862
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.179
_cell_measurement_theta_min      3.752
_cell_volume                     1645.16(11)
_computing_cell_refinement
'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)[1]'
_computing_data_collection
'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)[1]'
_computing_data_reduction
'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)[1]'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)[4]'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)[4]'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)[3]'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)[2]'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_device_type  'Rigaku R-axis Spider'
_diffrn_measurement_method       '\w oscillation'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7986
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.134
_diffrn_reflns_theta_min         3.209
_exptl_absorpt_coefficient_mu    3.060
_exptl_absorpt_correction_T_max  0.736
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41k (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.923
_exptl_crystal_description       block
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.156
_refine_diff_density_min         -1.165
_refine_diff_density_rms         0.221
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3862
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0433P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0887
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3305
_reflns_number_total             3862
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2020-0074_suppl.cif
_cod_data_source_block           yxl0401-y3
_cod_original_cell_volume        1645.15(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8105317
_shelx_estimated_absorpt_t_min   0.414
_shelx_estimated_absorpt_t_max   0.749