Different Nuclearity Silver(I) Complexes with Novel Tetracyano Pendant-Armed Hexaazamacrocyclic Ligands
del Carmen Fernández-Fernández, María; Bastida, Rufina; Macías, Alejandro; Pérez-Lourido, Paulo; Valencia, Laura; Inorganic Chemistry 45 (2006) 2266–2275; doi:10.1021/ic051627r

data_4331826
_publ_section_title
;
 Different Nuclearity Silver(I) Complexes with Novel Tetracyano
 Pendant-Armed Hexaazamacrocyclic Ligands
;
_journal_issue                   5
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2266
_journal_page_last               2275
_journal_paper_doi               10.1021/ic051627r
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C34 H44 Ag2 Cl2 N12 O8'
_chemical_formula_weight         1035.45
_chemical_name_systematic
;
 ?
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.612(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.945(4)
_cell_length_b                   7.4886(11)
_cell_length_c                   24.771(4)
_cell_measurement_temperature    293(2)
_cell_volume                     4129.5(11)
_computing_cell_refinement       'BRUKER Smart'
_computing_data_collection       'BRUKER Smart'
_computing_data_reduction        'BRUKER Shelxtl'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-92)
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Smart-CCD-1000 area detector'
_diffrn_measurement_method       'omega scans'
_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  0.0626
_diffrn_reflns_av_sigmaI/netI    0.1950
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            11124
_diffrn_reflns_theta_full        28.05
_diffrn_reflns_theta_max         28.05
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    1.142
_exptl_absorpt_correction_T_max  0.8751
_exptl_absorpt_correction_T_min  0.8038
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.49(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.771
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         6818
_refine_ls_number_restraints     170
_refine_ls_restrained_S_all      0.767
_refine_ls_R_factor_all          0.1422
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.117
_refine_ls_shift/su_mean         0.022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0272P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0980
_reflns_number_gt                2822
_reflns_number_total             6818
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051627rsup1.cif
_cod_data_source_block           '[Ag2L2](ClO4)2.2CH3CN'
_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 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               4331826