2,2'-Dimethyl-1,1'-[2,2-bis(bromomethyl)propane-1,3-diyl]dibenzimidazole hemihydrate
Wang, Xing; Liu, Chun-Bo; Wang, Shen-Tang; Yan, Yong-Sheng; Liu, Ling; Acta Crystallographica Section E 68 (2012) o856–; doi:10.1107/S1600536812007751

data_2233719
_publ_section_title
;
 2,2'-Dimethyl-1,1'-[2,2-bis(bromomethyl)propane-1,3-diyl]dibenzimidazole
 hemihydrate
;
_journal_coeditor_code           BG2435
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o856
_journal_paper_doi               10.1107/S1600536812007751
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C21 H22 Br2 N4 , 0.5H2 O'
_chemical_formula_moiety         'C21 H22 Br2 N4, 0.5(H2 O)'
_chemical_formula_sum            'C21 H23 Br2 N4 O0.5'
_chemical_formula_weight         499.26
_chemical_name_systematic
;
2,2'-Dimethyl-1,1'-[2,2-bis(bromomethyl)propane-1,3-diyl]dibenzimidazole
hemihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.42(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.647(3)
_cell_length_b                   8.1065(16)
_cell_length_c                   20.580(4)
_cell_measurement_reflns_used    6583
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.1138
_cell_measurement_theta_min      2.5125
_cell_volume                     2013.2(8)
_computing_cell_refinement       'CrystalClear (Rigaku, 2007)'
_computing_data_collection       'CrystalClear (Rigaku, 2007)'
_computing_data_reduction        'CrystalClear (Rigaku, 2007)'
_computing_molecular_graphics
;
CrystalClear (Rigaku, 2007) and DIAMOND (Brandenburg, 1999)
;
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Saturn 724+ CCD'
_diffrn_measurement_method       \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  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0858
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9078
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.044
_exptl_absorpt_correction_T_max  0.6879
_exptl_absorpt_correction_T_min  0.5822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.001
_refine_diff_density_min         -0.712
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3662
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0742
_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^)+(0.0530P)^2^+5.0634P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1442
_refine_ls_wR_factor_ref         0.1593
_reflns_number_gt                2786
_reflns_number_total             3662
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2435.cif
_cod_data_source_block           I
_cod_original_cell_volume        2013.1(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233719
_cod_database_fobs_code          2233719
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-21
;