(4-Aminopyridine-κ<i>N</i>^1^)(phthalocyaninato-κ^4^<i>N</i>)zinc(II) tetrahydrofuran disolvate
Yang, Feng-Ju; Fang, Xin; Yu, Hai-Yang; Wang, Jun-Dong; Acta Crystallographica Section C 64 (2008) m375–m377; doi:10.1107/S0108270108032472

data_2016836
_publ_section_title
;
 (4-Aminopyridine-\k<i>N</i>^1^)(phthalocyaninato-\k^4^<i>N</i>)zinc(II)
 tetrahydrofuran disolvate
;
_journal_coeditor_code           HJ3088
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m375
_journal_page_last               m377
_journal_paper_doi               10.1107/S0108270108032472
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Zn (C32 H16 N8) (C5 H6 N2)], 2C4 H8 O'
_chemical_formula_moiety         'C37 H22 N10 Zn, 2(C4 H8 O)'
_chemical_formula_sum            'C45 H38 N10 O2 Zn'
_chemical_formula_weight         816.22
_chemical_name_systematic
;
(4-Aminopyridine-\kN^1^)(phthalocyaninato-\k^4^N)zinc(II) tetrahydrofuran
disolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 100.420(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5385(17)
_cell_length_b                   15.0756(19)
_cell_length_c                   19.224(3)
_cell_measurement_reflns_used    11377
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.5165
_cell_measurement_theta_min      3.0546
_cell_volume                     3858.9(9)
_computing_cell_refinement       'CrystalClear (Rigaku, 2007)'
_computing_data_collection       'CrystalClear (Rigaku, 2007)'
_computing_data_reduction        'CrystalClear (Rigaku, 2007)'
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Saturn 724 CCD area-detector'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30133
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  0.8742
_exptl_absorpt_correction_T_min  0.6362
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(NUMABS; Higashi, 2000)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.70
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.435
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         8842
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0691P)^2^+1.4255P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1208
_reflns_number_gt                8208
_reflns_number_total             8842
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hj3088.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_Hall     -p2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2016836
_cod_database_fobs_code          2016836