Bis(4-methylanilinium) and bis(4-iodoanilinium) pentamolybdates from laboratory X-ray powder data and total energy minimization
Oszajca, Marcin; Smrčok, Ľubomír; Łasocha, Wiesław; Acta Crystallographica Section C 69 (2013) 1367–1372; doi:10.1107/S010827011302845X

data_2019242
_publ_section_title
;
 Bis(4-methylanilinium) and bis(4-iodoanilinium) pentamolybdates from
 laboratory X-ray powder data and total energy minimization
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1367
_journal_page_last               1372
_journal_paper_doi               10.1107/S010827011302845X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '(C6 H7 I N)2 [Mo5 O16]'
_chemical_formula_moiety         '2(C6 H7 I N +), Mo5 O16 2-'
_chemical_formula_sum            'C12 H14 I2 Mo5 N2 O16'
_chemical_formula_weight         1175.8
_chemical_name_common            '4-Iodoanilinium pentamolybdate'
_chemical_name_systematic
;
Poly[bis(4-iodoanilinium)
[tetra-\m~3~-oxido-hexa-\m~2~-oxido-hexaoxidopentamolybdenum(VI)]]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.329(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.284(2)
_cell_length_b                   5.6274(3)
_cell_length_c                   14.3066(8)
_cell_measurement_temperature    293
_cell_volume                     2518.3(3)
_computing_data_collection       'X-POW (Stoe & Cie, 1992)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement
;
VASP (Kresse & Hafner, 1993; Kresse & Furthm\"uller
1996<i>a</i>,<i>b</i>) and
JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)
;
_computing_structure_solution    'FOX (Favre-Nicolin & \<Cern\'y, 2002)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Stoe Stadi-P diffractometer'
_diffrn_radiation_type           'Co K\a1'
_diffrn_radiation_wavelength     1.78992
_exptl_absorpt_coefficient_mu    60.584
_exptl_crystal_density_diffrn    3.1001
_exptl_crystal_F_000             2176
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        79.980
_pd_meas_2theta_range_min        5.000
_pd_meas_number_of_points        3750
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        79.98
_pd_proc_2theta_range_min        5
_pd_proc_ls_background_function  '15 Legendre polynomials'
_pd_proc_ls_pref_orient_corr     'March & Dollase (Dollase, 1986)'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0517
_pd_proc_ls_prof_wR_expected     0.0511
_pd_proc_ls_prof_wR_factor       0.0676
_pd_spec_mount_mode              transmission
_refine_ls_goodness_of_fit_all   1.32
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    98
_refine_ls_number_parameters     21
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.0025
_refine_ls_shift/su_mean         0.0005
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0505
_refine_ls_wR_factor_gt          0.0503
_cod_data_source_file            lg3125.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2019242