Bis(propionato-<i>O</i>)[5,10,15,20-tetra(<i>p</i>-chlorophenyl)porphyrinato-κ^4^<i>N</i>]tin(IV) Dichloromethane Solvate
Belcher, Warwick J.; Brothers, Penelope J.; Rickard, Clifton E. F.; Acta Crystallographica Section C 53 (1997) 725–726; doi:10.1107/S0108270197002333

data_2006238
_publ_section_title
;Bis(propionato-<i>O</i>)[5,10,15,20-tetra(<i>p</i>-chlorophenyl)porphyrinato-\k^4^<i>N</i>]tin(IV)
 Dichloromethane Solvate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              725
_journal_page_last               726
_journal_paper_doi               10.1107/S0108270197002333
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         '[Sn(C44 H24 Cl4 N4)(C3 H5 O2)2].CH2 Cl2'
_chemical_formula_sum            'C51 H36 Cl6 N4 O4 Sn'
_chemical_formula_weight         1100.3
_chemical_name_systematic
;
bis(propionato)[tetra(p-chlorophenyl)porphryinatotin(IV)
 Dichloromethane solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.000(10)
_cell_angle_beta                 117.58(2)
_cell_angle_gamma                90.00(2)
_cell_formula_units_Z            4
_cell_length_a                   25.310(10)
_cell_length_b                   9.242(2)
_cell_length_c                   23.006(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.3
_cell_measurement_theta_min      9.5
_cell_volume                     4770(2)
_computing_cell_refinement       'CAD-4 software'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction        'local software'
_computing_molecular_graphics    'ORTEPII (Johnston, 1976)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            6009
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.922
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type
'Empirical \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_description       Prisms
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.688
_refine_ls_extinction_coef       0.00043(12)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.063
_refine_ls_goodness_of_fit_obs   1.104
_refine_ls_hydrogen_treatment    'H atoms placed using a riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5097
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_restrained_S_obs      1.104
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_obs          .0482
_refine_ls_shift/esd_max         -0.048
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0593P)^2^+12.4112P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1375
_refine_ls_wR_factor_obs         .1127
_reflns_number_observed          3294
_reflns_number_total             5099
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            na1286.cif
_cod_data_source_block           snporph
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0593P)^2^+12.4112P] 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^)+(0.0593P)^2^+12.4112P] 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        4770.(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2006238