Commensurate (C6H14N2)2[Mo8O26]·4H2O and incommensurate (C6H14N2)2[Mo8O26]·4.66H2O: a structural versatility linked to solvent content
M. Evain; V. Petricek; V. Coué; R. Dessapt; M. Bujoli-Doeuff; S. Jobic; Acta Crystallographica, Section B 62 (2006) 790–797; doi:10.1107/S0108768106025791

data_2100633
_publ_section_title
;
Commensurate (C6H14N2)2[Mo8O26]&#x00B7;4H2O and incommensurate
(C6H14N2)2[Mo8O26]&#x00B7;4.66H2O: a structural versatility linked to solvent
content
;
_journal_coeditor_code           SN5039
_journal_issue                   2
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              790
_journal_page_last               797
_journal_paper_doi               10.1107/S0108768106025791
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C6 H14 N2)2 [Mo8 O26], 4H2 O'
_chemical_formula_sum            'C12 H36 Mo8 N4 O30'
_chemical_formula_weight         1483.9
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                100.927(9)
_cell_angle_beta                 106.487(8)
_cell_angle_gamma                104.110(10)
_cell_formula_units_Z            3
_cell_length_a                   12.3378(15)
_cell_length_b                   14.417(2)
_cell_length_c                   16.1439(16)
_cell_volume                     2565.0(6)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.97
_diffrn_measurement_device_type  'Nonius CCD'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            90290
_diffrn_reflns_theta_full        35.00
_diffrn_reflns_theta_max         35.00
_diffrn_reflns_theta_min         6.41
_exptl_absorpt_coefficient_mu    2.946
_exptl_absorpt_correction_T_max  0.833
_exptl_absorpt_correction_T_min  0.595
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(Jana2000; Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.8811
_exptl_crystal_description       'elongated block'
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.61
_refine_diff_density_min         -1.89
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.43
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     730
_refine_ls_number_reflns         21895
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.001936I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1351
_reflns_number_gt                14316
_reflns_number_total             21895
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sn5039.cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
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 
;
_cod_database_code               2100633