Poly[propane-1,3-diammonium [tetra-μ~3~-oxo-hexaoxotrimolybdenum(VI)] dihydrate]
Cong Deng; Bi-Zhou Lin; Guo-Hua Han; Ling Bai; Acta Crystallographica Section C 63 (2007) m256–m258; doi:10.1107/S0108270107021051

data_2015993
_publ_section_title
;
 Poly[propane-1,3-diammonium [tetra-\m~3~-oxo-hexaoxotrimolybdenum(VI)]
 dihydrate]
;
_journal_coeditor_code           GZ3086
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m256
_journal_page_last               m258
_journal_paper_doi               10.1107/S0108270107021051
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C3 H12 N2) [Mo3 O10], 2H2 O'
_chemical_formula_moiety         'C3 H12 N2 2+, Mo3 O10 2-, 2(H2 O)'
_chemical_formula_sum            'C3 H16 Mo3 N2 O12'
_chemical_formula_weight         560.00
_chemical_name_systematic
;
Poly[propylene-1,3-diammonium [tetra-\m~3~-oxo-hexaoxotrimolybdenum(VI)]
dihydrate]
;
_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                107.86(2)
_cell_angle_beta                 96.556(7)
_cell_angle_gamma                94.816(6)
_cell_formula_units_Z            2
_cell_length_a                   7.6330(15)
_cell_length_b                   8.7000(17)
_cell_length_c                   11.174(2)
_cell_measurement_reflns_used    3714
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.47
_cell_volume                     696.1(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELX97
_computing_structure_refinement  'SHELX97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0028
_diffrn_reflns_av_sigmaI/netI    0.0103
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5476
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.722
_exptl_absorpt_correction_T_max  0.8759
_exptl_absorpt_correction_T_min  0.6400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.947
_refine_ls_extinction_coef       0.0052(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2738
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1105P)^2^+1.8518P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1362
_reflns_number_gt                2699
_reflns_number_total             2738
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gz3086.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2015993
_cod_database_fobs_code          2015993