Novel Seven Coordination Geometry of Sn(IV): Crystal Structures of Phthalocyaninato Bis(undecylcarboxylato)Sn(IV), Its Si(IV) Analogue, and Phthalocyaninato Bis(chloro)silicon(IV). The Electrochemistry of the Si(IV) Analogue and Related Compounds
Jack Silver; Christopher S. Frampton; George R. Fern; Dominic A. Davies; John R. Miller; Jose L. Sosa-Sanchez; Inorganic Chemistry 40 (2001) 5434–5439; doi:10.1021/ic001120a

data_4320342
_publ_contact_author
;
Dr Christopher S. Frampton
Department of Chemistry
Roche Discovery Welwyn
Welwyn Garden City
Hertfordshire
AL7 3AY
U.K.
;
_publ_contact_author_email       christopher.frampton@roche.com
_publ_contact_author_fax         44(1707)366907
_publ_contact_author_phone       44(1707)366272
_publ_section_title
;
 Novel Seven Coordination Geometry of Sn(IV): Crystal Structures of
 Phthalocyaninato Bis(undecylcarboxylato)Sn(IV), Its Si(IV) Analogue, and
 Phthalocyaninato Bis(chloro)silicon(IV). The Electrochemistry of the
 Si(IV) Analogue and Related Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5434
_journal_page_last               5439
_journal_paper_doi               10.1021/ic001120a
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'C56 H62 N8 O4 Sn'
_chemical_formula_sum            'C56 H62 N8 O4 Sn'
_chemical_formula_weight         1029.83
_chemical_name_systematic
;
Phthalocyaninato bis(undecylcarboxylato)Tin(IV) 
;
_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-97
_cell_angle_alpha                98.15(3)
_cell_angle_beta                 103.26(3)
_cell_angle_gamma                100.93(3)
_cell_formula_units_Z            2
_cell_length_a                   13.206(5)
_cell_length_b                   15.539(4)
_cell_length_c                   12.762(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      19.8
_cell_measurement_theta_min      17.5
_cell_volume                     2455.3(15)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control, (1992)'
_computing_data_collection       'Rigaku/AFC Diffractometer Control, (1992)'
_computing_data_reduction        'teXsan, (1995)'
_computing_molecular_graphics    'SHELXTL-97, (1997)'
_computing_publication_material  'SHELXTL-97, (1997)'
_computing_structure_refinement  'SHELXTL-97, (1997)'
_computing_structure_solution    'SHELXTL-97, (1997)'
_diffrn_ambient_temperature      123(1)
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku RU200 Rotating Mo Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11180
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.04
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        -0.51
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   '\y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.753
_refine_diff_density_min         -1.860
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         10709
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0491P)^2^+3.0444P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0966
_reflns_number_gt                9257
_reflns_number_total             10709
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic001120a_3.cif
_cod_data_source_block           csf44psi
_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 
;
_cod_original_cell_volume        2455.3(13)
_cod_database_code               4320342