Synthesis and Characterization of Functionalized N,N'-Diphenylformamidinate Silver(I) Dimers: Solid-State Structures and Solution Properties
Stephen J. Archibald; Nathaniel W. Alcock; Daryle H. Busch; David R. Whitcomb; Inorganic Chemistry 38 (1999) 5571–5578; doi:10.1021/ic981270+

data_4327664
_publ_section_title
;
 Synthesis and Characterization of Functionalized
 N,N'-Diphenylformamidinate Silver(I) Dimers: Solid-State Structures and
 Solution Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5571
_journal_page_last               5578
_journal_paper_doi               10.1021/ic981270+
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C30 H30 Ag2 N4 O4'
_chemical_formula_weight         726.32
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.7386(3)
_cell_length_b                   11.33630(10)
_cell_length_c                   10.39870(10)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      40
_cell_measurement_theta_min      3
_cell_volume                     2916.26(5)
_computing_structure_refinement  'SHELXL-96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS-96 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_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  0.0546
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17576
_diffrn_reflns_theta_max         28.51
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    1.384
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.165
_refine_ls_goodness_of_fit_obs   1.152
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         6761
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.165
_refine_ls_restrained_S_obs      1.152
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_obs          0.0488
_refine_ls_shift/esd_max         0.297
_refine_ls_shift/esd_mean        0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+8.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0909
_refine_ls_wR_factor_obs         0.0825
_reflns_number_observed          5743
_reflns_number_total             6761
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9812702B_1.cif
_cod_data_source_block           ste104
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+8.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+8.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4327664