Synthesis and characterization of novel S,N and Se,N homodimetallic Ag(i)-complexes.
Cvengroš, Ján; Maennel, Elisabeth; Santschi, Nico; Dalton transactions (Cambridge, England : 2003) 41 (2012) 7415–7422; doi:10.1039/c2dt30509g

data_7019490
_publ_section_title
;
 Synthesis and characterization of novel S,N and Se,N homodimetallic
 Ag(i)-complexes.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7415
_journal_page_last               7422
_journal_paper_doi               10.1039/c2dt30509g
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety
'C62 H58 Ag2 N6 Se4,2(Cl O4),0.38(C4 H8 O), 0.62(C2 H3 N)'
_chemical_formula_sum            'C64.76 H62.9 Ag2 Cl2 N6.62 O8.38 Se4'
_chemical_formula_weight         1670.45
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_chemical_properties_physical    'light sensitive'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 94.7900(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9683(3)
_cell_length_b                   21.6538(4)
_cell_length_c                   21.3918(4)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.61
_cell_measurement_theta_min      2.38
_cell_volume                     6447.7(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD 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  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            77242
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    3.016
_exptl_absorpt_correction_T_max  0.7504
_exptl_absorpt_correction_T_min  0.5326
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS-2004/1
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3524
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.881
_refine_diff_density_min         -2.155
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       'not measured'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     947
_refine_ls_number_reflns         16635
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0408P)^2^+19.6243P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1165
_reflns_number_gt                11450
_reflns_number_total             16635
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30509g.txt
_cod_data_source_block           NIS823
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_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 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C64.76 H62.90 Ag2 Cl2 N6.62 O8.38 Se4'
_cod_database_code               7019490