Ligand-Bridged Heterobimetallic Polymers: Silver(I)-Benzothiadiazole-Nickel Porphyrin Cation-Benzothiadiazole Arrays
M. W. Renner; K. M. Barkigia; D. Melamed; K. M. Smith; J. Fajer; Inorganic Chemistry 35 (1996) 5120–5121; doi:10.1021/ic960673b

data_4323893
_publ_contact_author
;
     K.M. Barkigia
     Department of Applied Science
     Building 815
     Upton
     NY 11973
     USA
;
_publ_contact_author_email       barkigia@ckb.chm.bnl.gov
_publ_contact_author_fax         '(516) 344 5815'
_publ_contact_author_phone       '(516) 344 7661'
_publ_section_title
;
 Ligand-Bridged Heterobimetallic Polymers:
 Silver(I)-Benzothiadiazole-Nickel Porphyrin Cation-Benzothiadiazole
 Arrays
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5120
_journal_page_last               5121
_journal_paper_doi               10.1021/ic960673b
_journal_volume                  35
_journal_year                    1996
_chemical_compound_source        'methylene chloride/pentane'
_chemical_formula_structural
;
       'Ni N4 C60 H60, (Ag), 2(Cl O4), 2(S N2 C6 H4), 2(C H2 Cl2)'
;
_chemical_formula_sum            'C74 H72 Ag Cl6 N8 Ni O8 S2'
_chemical_formula_weight         1644.9
_chemical_name_systematic        ' ?'
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_type_scat_source           International_Tables_for_Xray_Crystallography
_audit_creation_date             16-11-95
_audit_creation_method           from_MolEN_master_file_using_cif_in
_cell_angle_alpha                101.49(4)
_cell_angle_beta                 114.98(4)
_cell_angle_gamma                105.42(4)
_cell_formula_units_Z            1.00
_cell_length_a                   12.994(7)
_cell_length_b                   13.634(4)
_cell_length_c                   12.801(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.33
_cell_measurement_theta_min      17.23
_cell_volume                     1851.5(19)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1977)
_computing_data_collection       CAD4_(Enraf-Nonius,_1977)
_computing_data_reduction        PROCESS_MolEN_(Fair,_1990)
_computing_molecular_graphics    ORTEP_(Johnson,_1976)
_computing_publication_material  CIF_VAX_MolEN_(Fair,_1990)
_computing_structure_refinement  LSFM_MolEN_(Fair,_1990)
_computing_structure_solution    Direct_methods_(SIR92_Altomare_et_al.,_1994)
_diffrn_ambient_temperature      298
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           Cu-K\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number
;                
 '5417 includes standards and psi scans which were removed'
;
_diffrn_reflns_theta_max         55.28
_diffrn_reflns_theta_min         3.60
_diffrn_standards_decay_%        0.05
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.52
_exptl_absorpt_correction_T_max  0.9927
_exptl_absorpt_correction_T_min  0.5451
_exptl_absorpt_correction_type   empirical_based_on_psi_scans
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin triangular plate'
_exptl_crystal_F_000             845.0
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.6974
_refine_diff_density_min         -0.1761
_refine_ls_abs_structure_details
;
 The other enantiomer gave R values of 0.110 and 0.120.
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   3.017
_refine_ls_hydrogen_treatment    fixed_U=1.2_x_bonding_atom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         4059
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.134
_refine_ls_R_factor_obs          0.103
_refine_ls_shift/esd_max         0.022
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/ (\s^2^(Fo^2^) + 0.0016 Fo^4^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.113
_reflns_number_observed          4059
_reflns_number_total             4948
_reflns_observed_criterion       >4.0\s(F)
_cod_data_source_file            ic960673b.cif
_cod_data_source_block           nibtd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/ (\s^2^(Fo^2^) + 0.0016
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w = 4Fo^2^/
(\s^2^(Fo^2^) + 0.0016 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1852(2)
_cod_original_formula_sum        'C74 Ag1 Cl6 N8 Ni O8 S2 H72'
_cod_database_code               4323893