Cadmium(II) and zinc(II) complexes of S-confused thiaporphyrin.
Chmielewski, Michał J; Pawlicki, Miłosz; Sprutta, Natasza; Szterenberg, Ludmiła; Latos-Grazyński, Lechosław; Inorganic chemistry 45 (2006) 8664–8671; doi:10.1021/ic061091p

data_4350521
_publ_section_title
;
 Cadmium(II) and zinc(II) complexes of S-confused thiaporphyrin.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8664
_journal_page_last               8671
_journal_paper_doi               10.1021/ic061091p
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C47.5 H36 Cd Cl3 N3 S'
_chemical_formula_weight         899.60
_chemical_name_systematic
; 
5,10,15,20-tetraphenyl-2-thia-21-carbaporphyrinato chlorocadmium(II)
dichloromethane solvate, pentane hemisolvate 
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                76.06(3)
_cell_angle_beta                 86.31(3)
_cell_angle_gamma                76.17(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6718(19)
_cell_length_b                   14.229(3)
_cell_length_c                   15.428(3)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    100(2)
_cell_volume                     2000.9(8)
_computing_cell_refinement       'Oxford Diffraction (Poland) Sp. z o.o'
_computing_data_collection       'Oxford Diffraction (Poland) Sp. z o.o'
_computing_data_reduction        'Oxford Diffraction (Poland) Sp. z o.o'
_computing_molecular_graphics    'SHELXTL-NT V5.1, Bruker AXS 1999'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'KUMA KM4CCD'
_diffrn_measurement_method       '\o scan'
_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  0.0935
_diffrn_reflns_av_sigmaI/netI    0.2566
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17003
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         2.92
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    0.837
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             914
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.905
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         9107
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.1652
_refine_ls_R_factor_gt           0.0764
_refine_ls_shift/su_max          2.110
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0384P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1476
_reflns_number_gt                4355
_reflns_number_total             9107
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061091psi20060617_054431.cif
_cod_data_source_block           mp1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2001.0(7)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C47.50 H36 Cd Cl3 N3 S'
_cod_database_code               4350521