Monomeric Silver(I) β-Diketiminate Complexes
Chiong, Hendrich A.; Daugulis, Olafs; Organometallics 25 (2006) 4054–; doi:10.1021/om0603621

data_4075551
_publ_section_title
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 Monomeric Silver(I) \b-Diketiminate Complexes
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_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4054
_journal_paper_doi               10.1021/om0603621
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C23 H11 N2 F18 Ag, 0.5 C6 H6'
_chemical_formula_sum            'C26 H14 Ag F18 N2'
_chemical_formula_weight         804.26
_chemical_name_systematic
; 
 ? 
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_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                 91.367(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.3715(13)
_cell_length_b                   10.3286(6)
_cell_length_c                   25.7565(15)
_cell_measurement_reflns_used    6713
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      23.56
_cell_measurement_theta_min      1.19
_cell_volume                     5949.8(6)
_computing_cell_refinement       'Bruker SAINT software (Bruker, 1999)'
_computing_data_collection       'Siemens SMART software (Siemens, 1996)'
_computing_data_reduction        'Bruker SAINT software (Bruker, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 1K
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       CCD
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            27577
_diffrn_reflns_theta_full        23.56
_diffrn_reflns_theta_max         23.56
_diffrn_reflns_theta_min         1.19
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.811
_exptl_absorpt_correction_T_max  0.9578
_exptl_absorpt_correction_T_min  0.7436
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Bright yellow'
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3144
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.944
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       0.00019(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         8829
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0.300
_refine_ls_shift/su_mean         0.032
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0421P)^2^+50.6251P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1666
_reflns_number_gt                6598
_reflns_number_total             9392
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            om0603621si20060425_100200.cif
_cod_data_source_block           k911
_cod_depositor_comments
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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.

'_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2/n
_cod_original_formula_sum        'C26 H14 N2 F18 Ag'
_cod_database_code               4075551