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_4323458
_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            'C34 H28 Fe2 N2'
_chemical_formula_weight         576.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 118.61(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.780(3)
_cell_length_b                   10.662(3)
_cell_length_c                   11.642(3)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      9.635
_cell_measurement_theta_min      2.225
_cell_volume                     1283.7(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      293(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  0.0886
_diffrn_reflns_av_sigmaI/netI    0.1616
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1201
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_T_max  0.738
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    0.745
_exptl_crystal_description       needle
_exptl_crystal_F_000             298
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.0000(8)
_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   0.999
_refine_ls_goodness_of_fit_obs   1.115
_refine_ls_hydrogen_treatment    'riding model with fixed U'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         1201
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_restrained_S_obs      1.115
_refine_ls_R_factor_all          0.1404
_refine_ls_R_factor_obs          0.0625
_refine_ls_shift/esd_max         -0.309
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0276P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1442
_refine_ls_wR_factor_obs         0.1116
_reflns_number_observed          662
_reflns_number_total             1201
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic961435j_1.cif
_cod_data_source_block           sa001
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0276P)^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^)+(0.0276P)^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 

2021-05-03
Formula fixed to be consistent with given Z
                 miguel
;
_cod_original_formula_sum            'C17 H14 Fe N'
_cod_original_formula_weight         288.14
_cod_database_code               4323458