The crystal structure of bis(imidazole-1-yl)methane monohydrate, C7H10N4O
Wang, Yong; Yuan, Jun; Cao, Duanlin; Wang, Jianlong; Chen, Lizhen; Zeitschrift für Kristallographie - New Crystal Structures 235 (2019) 215–216; doi:10.1515/ncrs-2019-0581

data_8105061
_publ_section_title
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 The crystal structure of bis(imidazole-1-yl)methane monohydrate, C7H10N4O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              215
_journal_page_last               216
_journal_paper_doi               10.1515/ncrs-2019-0581
_journal_volume                  235
_journal_year                    2019
_chemical_formula_moiety         'C7 H8 N4, H2 O'
_chemical_formula_sum            'C7 H10 N4 O'
_chemical_formula_weight         166.190
_chemical_name_systematic        Bis(imidazole-1-yl)methane
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'I 2y'
_space_group_name_H-M_alt        'I 1 2 1'
_audit_creation_method           'Olex2 1.1 '
_cell_angle_alpha                90.0
_cell_angle_beta                 106.301(8)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   15.7815(13)
_cell_length_b                   4.3242(3)
_cell_length_c                   12.4658(9)
_cell_measurement_reflns_used    502
_cell_measurement_temperature    113.25(10)
_cell_measurement_theta_max      24.6350
_cell_measurement_theta_min      3.9120
_cell_volume                     816.50(11)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 [9] '
_computing_publication_material  'Olex2 [9]'
_computing_structure_refinement  'SHELXL [7]'
_computing_structure_solution    'SHELX [8]'
_diffrn_ambient_temperature      113.25
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.9969
_diffrn_measured_fraction_theta_max 0.6334
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1634
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.41
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90640
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   .
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       block
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1239
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0473
_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^)+(0.0377P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1067
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1079
_reflns_number_total             1239
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2019-0581_suppl.cif
_cod_data_source_block           exp_6069
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'NONE' was changed
to 'none' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_cell_volume        816.50(10)
_cod_database_code               8105061
_olex2_refinement_description
;

1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4)
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