Crystal structure of dibromido-(1-methyl-1H-imidazole-κ1 N)-(3-(3-methyl-1H-imidazol-3-ium-1-yl)propanoato-κ1 O)zinc(II), C11H16Br2N4O2Zn
Liu, Pengju; Wang, Zongwei; Guo, Libing; Tang, Junming; Zeitschrift für Kristallographie - New Crystal Structures 236 (2021) 981–983; doi:10.1515/ncrs-2021-0180

data_8104643
_publ_section_title
;
 Crystal structure of dibromido-(1-methyl-1H-imidazole-\k1
 N)-(3-(3-methyl-1H-imidazol-3-ium-1-yl)propanoato-\k1 O)zinc(II),
 C11H16Br2N4O2Zn
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              981
_journal_page_last               983
_journal_paper_doi               10.1515/ncrs-2021-0180
_journal_volume                  236
_journal_year                    2021
_chemical_formula_moiety         'C11 H16 Br2 N4 O2 Zn'
_chemical_formula_sum            'C11 H16 Br2 N4 O2 Zn'
_chemical_formula_weight         461.47
_chemical_name_systematic
;
Dibromo-(1-methylimidazole)-(2-(3-methyl-1<i>H</i>-imidazol-3-ium-1-yl)\\
propionato-O)-zinc(II), C~11~H~16~Br~2~N~4~O~2~Zn
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 119.094(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.534(7)
_cell_length_b                   7.956(4)
_cell_length_c                   14.589(7)
_cell_measurement_reflns_used    1707
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.41
_cell_measurement_theta_min      2.97
_cell_volume                     1575.5(13)
_computing_cell_refinement       'SAINT v7.60A (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v7.60A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4151
_diffrn_reflns_point_group_measured_fraction_full 0.680
_diffrn_reflns_point_group_measured_fraction_max 0.672
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.992
_diffrn_reflns_theta_min         2.968
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.637
_exptl_absorpt_correction_T_max  0.4360
_exptl_absorpt_correction_T_min  0.3230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.946
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details
;
 Flack x determined using 452 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.031(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2086
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0289P)^2^+0.0780P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0703
_reflns_Friedel_coverage         0.346
_reflns_Friedel_fraction_full    0.362
_reflns_Friedel_fraction_max     0.346
_reflns_number_gt                1845
_reflns_number_total             2086
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2021-0180_suppl.cif
_cod_data_source_block           a
_cod_database_code               8104643
_shelx_estimated_absorpt_t_max   0.436
_shelx_estimated_absorpt_t_min   0.323
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5a,H5b), C6(H6a,H6b)
2.b Me refined with riding coordinates:
 C1(H1a,H1b,H1c), C8(H8a,H8b,H8c)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11)
;
_shelx_res_checksum              2007
_shelx_hkl_checksum              14395
_olex2_submission_special_instructions 'No special instructions were received'