(Acetonitrile-κ<i>N</i>)(2,3,5,7,8,10,12,13,15,17,18,20-dodecaphenylporphyrinato-κ^4^<i>N</i>)zinc(II) acetonitrile solvate
Kojima, Takahiko; Harada, Ryosuke; Acta Crystallographica Section E 60 (2004) m1097–m1099; doi:10.1107/S1600536804016447

data_2203969
_publ_section_title
;(Acetonitrile-\k<i>N</i>)(2,3,5,7,8,10,12,13,15,17,18,20-dodecaphenylporphyrinato-\k^4^<i>N</i>)zinc(II)
 acetonitrile solvate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1097
_journal_page_last               m1099
_journal_paper_doi               10.1107/S1600536804016447
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Zn (C92 H60 N4) (C2 H3 N)], C2 H3 N'
_chemical_formula_moiety         'C94 H63 N5 Zn, C2 H3 N'
_chemical_formula_sum            'C96 H66 N6 Zn'
_chemical_formula_weight         1369.00
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                117.072(3)
_cell_angle_beta                 96.767(2)
_cell_angle_gamma                91.495(3)
_cell_formula_units_Z            2
_cell_length_a                   11.4472(7)
_cell_length_b                   18.136(2)
_cell_length_c                   19.063(2)
_cell_measurement_reflns_used    8989
_cell_measurement_temperature    183.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     3485.2(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation and Rigaku, 2000)'
_computing_publication_material
'TEXSAN (Molecular Structure Corporation, 1999)'
_computing_structure_refinement
'TEXSAN (Molecular Structure Corporation, 1999)'
_computing_structure_solution    'PATTY in DIRDIF94 (Beurskens et al., 1994)'
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9772
_diffrn_measured_fraction_theta_max 0.9772
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27953
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.409
_exptl_absorpt_correction_T_max  0.9898
_exptl_absorpt_correction_T_min  0.9663
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_size_max          0.750
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.89
_refine_diff_density_min         -0.62
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     928
_refine_ls_number_reflns         15590
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.0012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.092[Max(Fo^2^,0) + 2Fc^2^]/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1649
_reflns_number_gt                11469
_reflns_number_total             15607
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            br6154.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Numerical' changed to 'numerical'
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:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' 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_cell_volume        3485.3(5)
_cod_original_formula_sum        'C96 H66 N6 Zn '
_cod_database_code               2203969