Synthesis, Characterization, and Electrochemistry of Heterometallic Dendrimers
Sudhir Achar; Chad E. Immoos; Michael G. Hill; Vincent J. Catalano; Inorganic Chemistry 36 (1997) 2314–2320; doi:10.1021/ic961435j

data_4323460
_publ_section_title
;
 Synthesis, Characterization, and Electrochemistry of Heterometallic
 Dendrimers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2314
_journal_page_last               2320
_journal_paper_doi               10.1021/ic961435j
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C81 H75 Br2 Cl2 Fe4 N4 Pt2'
_chemical_formula_weight         1948.75
_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
_cell_angle_alpha                69.46(5)
_cell_angle_beta                 71.15(5)
_cell_angle_gamma                81.87(6)
_cell_formula_units_Z            2
_cell_length_a                   14.469(12)
_cell_length_b                   15.145(11)
_cell_length_c                   21.327(18)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      4.5
_cell_measurement_theta_min      2.4
_cell_volume                     4140(6)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      193(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\W scans'
_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  0.1486
_diffrn_reflns_av_sigmaI/netI    0.3002
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4224
_diffrn_reflns_theta_max         19.93
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    5.120
_exptl_absorpt_correction_T_max  0.847
_exptl_absorpt_correction_T_min  0.606
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_description       'thin plates'
_exptl_crystal_F_000             1906
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.446
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.223
_refine_ls_extinction_coef       0.0012(3)
_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_all   1.122
_refine_ls_goodness_of_fit_obs   1.345
_refine_ls_hydrogen_treatment    'Riding model with fixed U'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3360
_refine_ls_number_restraints     117
_refine_ls_restrained_S_all      1.103
_refine_ls_restrained_S_obs      1.288
_refine_ls_R_factor_all          0.2506
_refine_ls_R_factor_obs          0.1244
_refine_ls_shift/esd_max         -0.935
_refine_ls_shift/esd_mean        0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1589P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3641
_refine_ls_wR_factor_obs         0.2825
_reflns_number_observed          1497
_reflns_number_total             3360
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic961435j_3.cif
_cod_data_source_block           vjc113
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1589P)^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^)+(0.1589P)^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_original_cell_volume        4139.6(58)
_cod_database_code               4323460