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_2100634
_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_sum            'C12 H37.32 Mo8 N4 O30.66'
_chemical_formula_weight         1495.8
_chemical_name_systematic        ' ?'
_space_group_ssg_name            P-1(\a\b\g)0
_symmetry_cell_setting           triclinic
_cell_angle_alpha                113.685(4)
_cell_angle_beta                 92.857(7)
_cell_angle_gamma                101.244(5)
_cell_formula_units_Z            1
_cell_length_a                   7.8907(5)
_cell_length_b                   10.0855(3)
_cell_length_c                   12.4131(8)
_cell_modulation_dimension       1
_cell_volume                     878.20(9)
_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 0.96
_diffrn_measurement_device_type  'Nonius CCD'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_index_m_1_max 2
_diffrn_reflns_limit_index_m_1_min -2
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            153057
_diffrn_reflns_theta_full        35.93
_diffrn_reflns_theta_max         35.93
_diffrn_reflns_theta_min         5.01
_exptl_absorpt_coefficient_mu    2.874
_exptl_absorpt_correction_T_max  0.826
_exptl_absorpt_correction_T_min  0.649
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'(Jana2000; Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.8275
_exptl_crystal_description       'elongated block'
_exptl_crystal_F_000             709
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.11
_refine_diff_density_min         -1.88
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.34
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     566
_refine_ls_number_reflns         39145
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.0016
_refine_ls_shift/su_mean         0.0002
_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          0.1194
_refine_ls_wR_factor_ref         0.1327
_reflns_number_gt                21512
_reflns_number_total             39145
_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 

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'const' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_database_code               2100634