Low-temperature phase of hexaguanidinium heptamolybdate monohydrate
Reinoso, Santiago; Dickman, Michael H.; Praetorius, Antonia; Kortz, Ulrich; Acta Crystallographica Section E 64 (2008) m614–m615; doi:10.1107/S1600536808008234

data_2218194
_publ_section_title
;
 Low-temperature phase of hexaguanidinium heptamolybdate monohydrate
;
_journal_coeditor_code           MG2049
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m614
_journal_page_last               m615
_journal_paper_doi               10.1107/S1600536808008234
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '(C1 H6 N3)6 [Mo7 O24], H2 O'
_chemical_formula_moiety         'Mo7 O24, 6(C H6 N3), H2 O'
_chemical_formula_sum            'C6 H38 Mo7 N18 O25'
_chemical_formula_weight         1434.12
_chemical_name_common            'Guanidinium heptamolybdate monohydrate'
_chemical_name_systematic
;
hexaguanidinium heptamolybdate monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.312(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9402(6)
_cell_length_b                   15.9131(9)
_cell_length_c                   19.8223(13)
_cell_measurement_reflns_used    7762
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.74
_cell_measurement_theta_min      2.34
_cell_volume                     3763.3(4)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker X8 APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1502
_diffrn_reflns_av_sigmaI/netI    0.0886
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            153838
_diffrn_reflns_theta_full        34.43
_diffrn_reflns_theta_max         34.43
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    2.366
_exptl_absorpt_correction_T_max  0.8333
_exptl_absorpt_correction_T_min  0.6892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEXII (Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.531
_exptl_crystal_description       prism
_exptl_crystal_F_000             2776
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.770
_refine_diff_density_min         -2.325
_refine_ls_extinction_coef       0.00102(9)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         15842
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0531
_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^)+(0.0650P)^2^+1.0536P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1369
_refine_ls_wR_factor_ref         0.1644
_reflns_number_gt                9689
_reflns_number_total             15842
_reflns_threshold_expression     I>2s(I)
_cod_data_source_file            mg2049.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2218194
_cod_database_fobs_code          2218194