[5,10,15,20-Tetrakis(2,6-dimethoxyphenyl)porphyrinato]nickel(II)‒toluene‒dichloromethane (3/2/4):a mixed solvate
Diane Conrad; Jennifer DeCoskey; Christopher Yeisley; Matthias Zeller; Allen D. Hunter; Edward P. Zovinka; Acta Crystallographica Section E 63 (2007) m2824–m2824; doi:10.1107/S1600536807051872

data_2216087
_publ_section_title
;[5,10,15,20-Tetrakis(2,6-dimethoxyphenyl)porphyrinato]nickel(II)--toluene--dichloromethane
 (3/2/4):a mixed solvate
;
_journal_coeditor_code           PK2051
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2824
_journal_page_last               m2824
_journal_paper_doi               10.1107/S1600536807051872
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Ni (C52 H44 N4 O8)], 0.67C7 H8, 1.33C H2 Cl2'
_chemical_formula_moiety
'C52 H44 N4 Ni O8, 0.67(C7 H8), 1.33(C H2 Cl2)'
_chemical_formula_sum            'C58 H52 Cl2.67 N4 Ni O8'
_chemical_formula_weight         1086.26
_chemical_name_systematic
;
[5,10,15,20-Tetrakis(2,6-dimethoxyphenyl)porphyrinato]nickel(II)--toluene--
dichloromethane (3/2/4)
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.8130(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   16.8286(10)
_cell_length_b                   26.1041(15)
_cell_length_c                   17.6845(10)
_cell_measurement_reflns_used    9043
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.03
_cell_measurement_theta_min      2.26
_cell_volume                     7759.4(8)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXTL (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \w
_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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            72528
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.39
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_T_max  0.818
_exptl_absorpt_correction_T_min  0.583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS in SAINT-Plus; Bruker, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'octagonal column'
_exptl_crystal_F_000             3392
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.069
_refine_diff_density_min         -0.589
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1100
_refine_ls_number_reflns         15859
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0479
_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^)+(0.0482P)^2^+10.5281P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.113
_refine_ls_wR_factor_ref         0.117
_reflns_number_gt                13340
_reflns_number_total             15859
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2051.cif
_cod_data_source_block           I
_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 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C58 H52 Cl2.67 N4 Ni1 O8'
_cod_database_code               2216087
_cod_database_fobs_code          2216087