Dibromido[(<i>S</i>)-2-(pyrrolidin-2-yl)-1<i>H</i>-benzimidazole]zinc(II)
Dai, Wei; Fu, Da-Wei; Acta Crystallographica Section E 64 (2008) m1016–; doi:10.1107/S1600536808019168

data_2218936
_publ_section_title
;
 Dibromido[(<i>S</i>)-2-(pyrrolidin-2-yl)-1<i>H</i>-benzimidazole]zinc(II)
;
_journal_coeditor_code           CI2621
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1016
_journal_paper_doi               10.1107/S1600536808019168
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Zn Br2 (C11 H13 N3)]'
_chemical_formula_moiety         'C11 H13 Br2 N3 Zn'
_chemical_formula_sum            'C11 H13 Br2 N3 Zn'
_chemical_formula_weight         412.43
_chemical_name_systematic
;
Dibromido[(<i>S</i>)-2-(pyrrolidin-2-yl)-1<i>H</i>-benzimidazole]zinc(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.443(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.953(3)
_cell_length_b                   11.668(2)
_cell_length_c                   13.318(2)
_cell_measurement_reflns_used    3615
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      2.7098
_cell_volume                     1390.8(6)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Mercury2'
_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  0.0651
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13896
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    7.492
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.4585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.970
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.674
_refine_diff_density_min         -1.001
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         3179
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0466
_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^)+(0.0563P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1142
_reflns_number_gt                2426
_reflns_number_total             3179
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2621.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1390.9(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2218936
_cod_database_fobs_code          2218936