A pseudo-cage complex of silver(I) with tripodal tetraamine having benzyl end groups, {tris[2-(benzylamino)ethyl]amine-κ^4^<i>N</i>}silver(I) perchlorate
Yoon, Il; Shin, Yong Woon; Kim, Jineun; Park, Ki-Min; Park, Sung Bae; Lee, Shim Sung; Acta Crystallographica Section C 58 (2002) m165–m166; doi:10.1107/S0108270102000665

data_2012597
_publ_section_title
;
 A pseudo-cage complex of silver(I) with tripodal tetraamine having
 benzyl end groups,
 {tris[2-(benzylamino)ethyl]amine-\k^4^<i>N</i>}silver(I) perchlorate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m165
_journal_page_last               m166
_journal_paper_doi               10.1107/S0108270102000665
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Ag (C27 H36 N4)] Cl O4'
_chemical_formula_moiety         'C27 H36 Ag N4 + , Cl O4 -'
_chemical_formula_sum            'C27 H36 Ag Cl N4 O4'
_chemical_formula_weight         623.92
_chemical_name_systematic
;
{tris[2-(benzylamino)ethyl]amine-\k^4^N}silver(I) perchlorate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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
_cell_angle_beta                 110.9060(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.0287(11)
_cell_length_b                   9.6132(7)
_cell_length_c                   20.2697(15)
_cell_measurement_reflns_used    9303
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.15
_cell_volume                     2917.7(4)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SHELXTL (Siemens, 1996)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full .975
_diffrn_measured_fraction_theta_max .975
_diffrn_measurement_device_type  'Siemens SMART Query CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .026
_diffrn_reflns_av_sigmaI/netI    .024
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9303
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    .820
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .4
_refine_diff_density_max         .32
_refine_diff_density_min         -.31
_refine_ls_abs_structure_details 'Flack (1983), 1637 Friedel pairs'
_refine_ls_abs_structure_Flack   .02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5264
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      .988
_refine_ls_R_factor_all          .048
_refine_ls_R_factor_gt           .033
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0536P)^2^+0.2006P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .081
_refine_ls_wR_factor_ref         .090
_reflns_number_gt                4068
_reflns_number_total             5264
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob1051.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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2012597
_cod_database_fobs_code          2012597