<i>trans</i>-Dichloro(hemiporphyrazinato)tin(IV)
Farris, Philip J.; Jacobs, Jude T.; Okonczac, Michael P.; Durfee, William S.; Noll, Bruce C.; Acta Crystallographica Section C 55 (1999) 32–33; doi:10.1107/S0108270198011408

data_2008044
_publ_section_title
;
 <i>trans</i>-Dichloro(hemiporphyrazinato)tin(IV)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              32
_journal_page_last               33
_journal_paper_doi               10.1107/S0108270198011408
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Sn Cl2 (C26 H14 N8)]'
_chemical_formula_moiety         'C26 H14 Cl2 N8 Sn'
_chemical_formula_sum            'C26 H14 Cl2 N8 Sn'
_chemical_formula_weight         628.04
_chemical_name_systematic
;
 ?
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 106.544(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.6544(12)
_cell_length_b                   15.351(3)
_cell_length_c                   10.287(2)
_cell_measurement_reflns_used    4116
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      0.00
_cell_volume                     1158.7(4)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHEXTL
_computing_publication_material  SHEXTL
_computing_structure_refinement  SHEXTL
_computing_structure_solution    'SHEXTL (Sheldrick, 1995)'
_diffrn_ambient_temperature      153(2)
_diffrn_measurement_device       'Siemens SMART'
_diffrn_measurement_method       '0.3\% \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8149
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    1.37
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_description       needle
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.10
_refine_diff_density_min         -2.06
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.999
_refine_ls_goodness_of_fit_obs   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2842
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_restrained_S_obs      1.042
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_obs          0.046
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0689P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.120
_refine_ls_wR_factor_obs         0.1043
_reflns_number_observed          2011
_reflns_number_total             2842
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            bk1399.cif
_cod_data_source_block           bc88
_cod_original_cell_volume        1158.69(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2008044