Acetonitrile{<i>N</i>-[2-(4,7-dimethyl-1,4,7-triazacyclonon-1-yl)ethyl]-<i>N</i>-[(1-methylbenzimidazol-2-yl)methyl]methylamine}nickel(II) bis(perchlorate) acetonitrile solvate
Daly, Robert I.; Taylor, Max R.; Martin, Lisandra L.; Acta Crystallographica Section E 57 (2001) m315–m317; doi:10.1107/S1600536801009837

data_2200504
_publ_section_title
;Acetonitrile{<i>N</i>-[2-(4,7-dimethyl-1,4,7-triazacyclonon-1-yl)ethyl]-<i>N</i>-[(1-methylbenzimidazol-2-yl)methyl]methylamine}nickel(II)
 bis(perchlorate) acetonitrile solvate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m315
_journal_page_last               m317
_journal_paper_doi               10.1107/S1600536801009837
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac
'[Ni (C2 H3 N) (C20 H34 N6)] (Cl O4)2, C2 H3 N'
_chemical_formula_moiety         'C22 H37 Ni1 N7 2+, 2Cl O4 1-, C2 H3 N'
_chemical_formula_sum            'C24 H40 Cl2 N8 Ni O8'
_chemical_formula_weight         698.23
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 111.540(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4740(10)
_cell_length_b                   30.475(2)
_cell_length_c                   10.5720(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.8
_cell_measurement_theta_min      18.1
_cell_volume                     3138.9(5)
_computing_cell_refinement       CAD-4/PC
_computing_data_collection       'CAD-4/PC (Enraf-Nonius, 1992)'
_computing_data_reduction
;
Xtal3.4 DIFDAT ABSORB SORTRF ADDREF (Hall et al., 1995)
;
_computing_molecular_graphics    'Xtal3.4 PIG ORTEP'
_computing_publication_material  'Xtal3.4 BONDLA CIFIO'
_computing_structure_refinement  'Xtal3.4 CRYLSQ'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full .98
_diffrn_measured_fraction_theta_max .98
_diffrn_measurement_device_type  'Enraf-Nonius CAD4/PC'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .021
_diffrn_reflns_av_sigmaI/netI    .045
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9685
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .85
_exptl_absorpt_correction_T_max  .851
_exptl_absorpt_correction_T_min  .657
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(ABSORB; Hall et al., 1995)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .44
_exptl_crystal_size_min          .20
_refine_diff_density_max         .60
_refine_diff_density_min         -.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.649
_refine_ls_goodness_of_fit_ref   1.63
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     444
_refine_ls_number_reflns         5177
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .078
_refine_ls_R_factor_gt           .053
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .00005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .132
_refine_ls_wR_factor_ref         .118
_reflns_number_gt                5189
_reflns_number_total             7088
_reflns_threshold_expression     Fsqd>2\s(Fsqd)
_cod_data_source_file            ob6053.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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_sg_symbol_Hall     -P_2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C24 H40 Cl2 N8 Ni1 O8'
_cod_database_code               2200504