Crystal structure of 1,10-di(1H-1,2,4-triazol-1-yl)decane hydrate, C28H48N12 · H2O
Dao-Cheng Xia; Ying-Ying Liu; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 649–; doi:

data_8102810
_publ_section_title
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 Crystal structure of 1,10-di(1H-1,2,4-triazol-1-yl)decane hydrate,
 C28H48N12 &#x00B7; H2O
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_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              649
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C28 H50 O N12'
_chemical_formula_sum            'C28 H50 N12 O'
_chemical_formula_weight         570.80
_chemical_melting_point          ?
_chemical_name_common            aqua-[1,10-di(1H-1,2,4-triazol-1-yl)decane]
_chemical_name_systematic
;
 aqua-[1,10-di(1H-1,2,4-triazol-1-yl)decane]
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2010-06-23 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 113.803(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.4698(17)
_cell_length_b                   5.4438(2)
_cell_length_c                   21.5078(17)
_cell_measurement_reflns_used    1671
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0803
_cell_measurement_theta_min      3.0162
_cell_volume                     3156.9(4)
_computing_cell_refinement       CrysAlis
_computing_data_collection       CrysAlis
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 [3]'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_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  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0747
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            7008
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.14
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95844
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.118
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.031
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.512
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         3656
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.512
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0365
_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^)+(0.0975P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.1112
_reflns_number_gt                1395
_reflns_number_total             3656
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3130.cff
_cod_data_source_block           a
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
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_cod_original_cell_volume        3156.9(3)
_cod_original_sg_symbol_H-M      c2/c
_cod_database_code               8102810