Crystal structure of acetonitrile{bis(2-benzimidazolylmethyl)amine-κ3 N,N′,N′′}-{maleato-κO}zinc(II) perchlorate - acetonitrile (1/1), C24H24ClN7O8Zn
Chen, Jiang-Li; Wang, Chen; Su, Guo-Hua; Nie, Feng-Mei; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 593–595; doi:10.1515/ncrs-2017-0351

data_8106226
_publ_section_title
;
 Crystal structure of acetonitrile{bis(2-benzimidazolylmethyl)amine-\k3
 N,N&#x2032;,N&#x2032;&#x2032;}-{maleato-\kO}zinc(II) perchlorate -
 acetonitrile (1/1), C24H24ClN7O8Zn
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              593
_journal_page_last               595
_journal_paper_doi               10.1515/ncrs-2017-0351
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         'C22 H21 N6 O4 Zn, Cl O4, C2 H3 N'
_chemical_formula_sum            'C24 H24 Cl N7 O8 Zn'
_chemical_formula_weight         639.32
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;2015-03-26 
Olex2 1.2-alpha
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                77.658(5)
_cell_angle_beta                 77.135(5)
_cell_angle_gamma                87.797(5)
_cell_formula_units_Z            2
_cell_length_a                   10.0834(7)
_cell_length_b                   10.8269(7)
_cell_length_c                   13.1958(8)
_cell_measurement_reflns_used    4129
_cell_measurement_temperature    105.6
_cell_measurement_theta_max      29.5297
_cell_measurement_theta_min      3.2176
_cell_volume                     1371.93(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_diffrn_ambient_temperature      105.6
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -81.00   -2.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.4210  -37.0000  -60.0000 79

  2 omega   -4.00   54.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772   77.0000  -30.0000 58

  3 omega  -47.00   45.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772  -77.0000   90.0000 92

  4 omega   -4.00   23.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772   77.0000  120.0000 27

  5 omega   60.00   86.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772   77.0000  120.0000 26

  6 omega   -8.00   86.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772   77.0000 -150.0000 94
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0201021000
_diffrn_orient_matrix_UB_12      -0.0200310000
_diffrn_orient_matrix_UB_13      0.0559932000
_diffrn_orient_matrix_UB_21      -0.0521480000
_diffrn_orient_matrix_UB_22      -0.0383175000
_diffrn_orient_matrix_UB_23      -0.0060280000
_diffrn_orient_matrix_UB_31      0.0457674000
_diffrn_orient_matrix_UB_32      -0.0512864000
_diffrn_orient_matrix_UB_33      -0.0017668000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10264
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.22
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.053
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         5393
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0410
_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^)+(0.0405P)^2^+0.8533P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1015
_reflns_number_gt                4741
_reflns_number_total             5393
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2017-0351.cif
_cod_data_source_block           exp_2930
_cod_original_cell_volume        1371.93(15)
_cod_database_code               8106226
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32