Silver(III) Carbaporphyrins: The First Organometallic Complexes of True Carbaporphyrins
Melanie A. Muckey; Lisa F. Szczepura; Gregory M. Ferrence; Timothy D. Lash; Inorganic Chemistry 41 (2002) 4840–4842; doi:10.1021/ic020285b

data_4318520
_publ_contact_author             'Ferrence, Gregory M.'
_publ_contact_author_email       gferren@ilstu.edu
_publ_section_title
;
 Silver(III) Carbaporphyrins: The First Organometallic Complexes of True
 Carbaporphyrins
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4840
_journal_page_last               4842
_journal_paper_doi               10.1021/ic020285b
_journal_volume                  41
_journal_year                    2002
_chemical_compound_source        'Lash Laboratory'
_chemical_formula_moiety         'C43 H34 Ag1 N3, 0.5(C H Cl3)'
_chemical_formula_structural     'C43 H34 N3 AG'
_chemical_formula_sum            'C43.5 H34.5 Ag Cl1.5 N3'
_chemical_formula_weight         760.29
_chemical_melting_point_gt       573
_chemical_name_systematic
;
8,17-diethyl-7,18-dimethyl-12,13-diphenyl-21-carbaporphyrinsilver(III)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_date             2001-07-11T00:43:29-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                100.0430
_cell_angle_beta                 101.4050
_cell_angle_gamma                104.6380
_cell_formula_units_Z            2
_cell_length_a                   8.8529(5)
_cell_length_b                   12.3329(8)
_cell_length_c                   16.8933(10)
_cell_measurement_reflns_used    5867
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.376
_cell_measurement_theta_min      2.396
_cell_measurement_wavelength     0.71073
_cell_volume                     1699.69(18)
_computing_cell_refinement       'SMART (Brucker, 1997)'
_computing_data_collection       'SMART (Brucker, 1997)'
_computing_data_reduction        'SAINT (Brucker, 1997)'
_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    'DIRDIFF(Beurskens, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8461
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             778
_exptl_crystal_preparation       'diffusion of methanol into CHCl3'
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.214
_refine_diff_density_min         -0.69
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6839
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.121
_reflns_number_gt                5453
_reflns_number_total             6839
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020285b.cif
_cod_data_source_block           isu0105
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_melting_point_gt' since the value was specified 'more
than' ('>') a certain temperature. The value '>573 K' was changed to
'573' - it should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_formula_sum        'C43.50 H34.50 Ag Cl1.50 N3'
_cod_database_code               4318520