Di-μ-cyano-1:2κ^2^<i>C</i>:<i>N</i>;2:3κ^2^<i>N</i>:<i>C</i>-dicyano-1κ<i>C</i>,3κ<i>C</i>-(5,7,7,12,14,14-hexamethyl-1,4,8,11-tetraazacylotetradecane-2κ^4^<i>N</i>)nickel(II)disilver(I)
Ying-Ying Kou; Wen Gu; Zhan-Quan Liu; Hui Liu; Shi-Ping Yan; Acta Crystallographica Section E 62 (2006) m2631–m2633; doi:10.1107/S1600536806036853

data_2210679
_publ_section_title
Di-\m-cyano-1:2\k^2^<i>C</i>:<i>N</i>;2:3\k^2^<i>N</i>:<i>C</i>-dicyano-1\k<i>C</i>,3\k<i>C</i>-(5,7,7,12,14,14-hexamethyl-1,4,8,11-tetraazacylotetradecane-2\k^4^<i>N</i>)nickel(II)disilver(I)
_journal_coeditor_code           JH2029
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2631
_journal_page_last               m2633
_journal_paper_doi               10.1107/S1600536806036853
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ag2 Ni (C N)4 (C15 H36 N3)]'
_chemical_formula_moiety         'C20 H36 Ag2 N8 Ni'
_chemical_formula_sum            'C20 H36 Ag2 N8 Ni'
_chemical_formula_weight         663.02
_chemical_name_systematic
;
di-\m-cyano-1:2\k^2^C:N;2:3\k^2^N:C-dicyano-1\kC,3\kC-(5,7,7,12,14,14-
hexamethyl-1,4,8,11-tetraazacylotetradecane-2\k^4^N)nickel(II)disilver(I)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.435(2)
_cell_length_b                   8.6228(13)
_cell_length_c                   17.634(3)
_cell_measurement_reflns_used    3610
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.01
_cell_measurement_theta_min      2.91
_cell_volume                     2499.0(6)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15725
_diffrn_reflns_theta_full        27.83
_diffrn_reflns_theta_max         27.83
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    2.321
_exptl_absorpt_correction_T_max  0.7371
_exptl_absorpt_correction_T_min  0.6292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'pale purple'
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.510
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2972
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.035P)^2^+2.1646P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0774
_reflns_number_gt                2229
_reflns_number_total             2972
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jh2029.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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        2498.9(6)
_cod_database_code               2210679
_cod_database_fobs_code          2210679