Self-Assembly and X-ray Structure of a Dimetalloparacyclophane Incorporating a π-π Stacked Subunit
Chris M. Hartshorn; Peter J. Steel; Inorganic Chemistry 35 (1996) 6902–6903; doi:10.1021/ic960425f

data_4323967
_publ_section_title
;
 Self-Assembly and X-ray Structure of a Dimetalloparacyclophane
 Incorporating a \p-\p Stacked Subunit
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6902
_journal_page_last               6903
_journal_paper_doi               10.1021/ic960425f
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C16 H14 Ag N3 O6'
_chemical_formula_weight         452.17
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 92.324(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1110(10)
_cell_length_b                   10.9640(10)
_cell_length_c                   13.1280(10)
_cell_measurement_reflns_used    41
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      15.04
_cell_measurement_theta_min      14.66
_cell_volume                     1598.0(2)
_computing_cell_refinement       XSCAnS
_computing_data_collection       XSCAnS
_computing_data_reduction        XSCAnS
_computing_molecular_graphics    XP
_computing_publication_material  Ciftab
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_measurement_device       'Siemens p4 four-circle'
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0133
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3308
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.303
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.093
_refine_diff_density_min         -.381
_refine_diff_density_rms         .078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.940
_refine_ls_goodness_of_fit_obs   1.023
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3141
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.940
_refine_ls_restrained_S_obs      1.023
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_obs          0.0257
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0424P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0632
_refine_ls_wR_factor_obs         0.0619
_reflns_number_observed          2586
_reflns_number_total             3141
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic960425f.cif
_cod_data_source_block           IC960425F
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0424P)^2^+0.0000P] 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^)+( 0.0424P)^2^+0.0000P] 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               4323967