Demetalation of Silver(III) Corrolates
Manuela Stefanelli; Jing Shen; Weihua Zhu; Marco Mastroianni; Federica Mandoj; Sara Nardis; Zhongping Ou; Karl M. Kadish; Frank R. Fronczek; Kevin M. Smith; Roberto Paolesse; Inorganic Chemistry 48 (2009) 6879–6887; doi:10.1021/ic900859a

data_4302777
_publ_section_title
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Demetalation of Silver(III) Corrolates
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6879
_journal_page_last               6887
_journal_paper_doi               10.1021/ic900859a
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C40 H31 N5 O3'
_chemical_formula_sum            'C40 H31 N5 O3'
_chemical_formula_weight         629.70
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.019(5)
_cell_angle_beta                 98.975(5)
_cell_angle_gamma                96.284(5)
_cell_formula_units_Z            2
_cell_length_a                   7.7596(5)
_cell_length_b                   11.0531(7)
_cell_length_c                   18.6697(10)
_cell_measurement_reflns_used    3707
_cell_measurement_temperature    90
_cell_measurement_theta_max      58.0
_cell_measurement_theta_min      4.4
_cell_volume                     1559.98(17)
_computing_cell_refinement       'Bruker Apex-II '
_computing_data_collection       'Bruker Apex-II'
_computing_data_reduction        'Bruker Apex-II '
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker Kappa Apex-II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11984
_diffrn_reflns_theta_full        58.9
_diffrn_reflns_theta_max         58.9
_diffrn_reflns_theta_min         4.4
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.22
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.0014(2)
_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   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         4281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.057
_refine_ls_R_factor_gt           0.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0522P)^2^+0.5210P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.095
_refine_ls_wR_factor_ref         0.104
_reflns_number_gt                3359
_reflns_number_total             4281
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic900859a_si_001.cif
_cod_data_source_block           MM1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
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_cod_original_cell_volume        1559.98(16)
_cod_database_code               4302777