Structure, Electrochemistry, and Properties of Bis(ferrocenecarboxylato)(phthalocyaninato)silicon(IV) and Its Implications for (Si(Pc)O)n Polymer Chemistry
Jack Silver; Jose L. Sosa-Sanchez; Christopher S. Frampton; Inorganic Chemistry 37 (1998) 411–417; doi:10.1021/ic970934x

data_4322633
_publ_section_title
;
 Structure, Electrochemistry, and Properties of
 Bis(ferrocenecarboxylato)(phthalocyaninato)silicon(IV) and Its
 Implications for (Si(Pc)O)n Polymer Chemistry
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              411
_journal_page_last               417
_journal_paper_doi               10.1021/ic970934x
_journal_volume                  37
_journal_year                    1998
_chemical_compound_source        'Prof. Jack Silver'
_chemical_formula_structural     (C54H34N8O4Si1Fe2)(CHCl3)2
_chemical_formula_sum            'C56 H36 Cl6 Fe2 N8 O4 Si'
_chemical_formula_weight         1237.42
_chemical_name_common
;
Bis(ferrocenecarboxylato)phthalocyaninato Silicon(IV)
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.22(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.417(6)
_cell_length_b                   21.046(9)
_cell_length_c                   23.130(6)
_cell_measurement_reflns_used    17
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      19.95
_cell_measurement_theta_min      18.70
_cell_volume                     5057(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_molecular_graphics    teXsan
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(1)
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku RU200 rotating Mo anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            11638
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        -4.70
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.974
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.035
_refine_ls_goodness_of_fit_obs   1.050
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         11025
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_restrained_S_obs      1.050
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_obs          0.0326
_refine_ls_shift/esd_max         -0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0430P)^2^+4.1944P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0942
_refine_ls_wR_factor_obs         0.0845
_reflns_number_observed          9181
_reflns_number_total             11032
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970934x.cif
_cod_data_source_block           csf35
_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 'calc
w=1/[\s^2^(Fo^2^)+(0.0430P)^2^+4.1944P] 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^)+(0.0430P)^2^+4.1944P] 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        5057.2(40)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               4322633