#------------------------------------------------------------------------------
#$Date: 2019-11-14 14:10:47 +0200 (Thu, 14 Nov 2019) $
#$Revision: 227791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/50/7235078.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7235078
loop_
_publ_author_name
'Li, Dapeng'
'Ge, Suxiang'
'Yuan, Tianci'
'Gong, Jingjing'
'Huang, Baojun'
'Tie, Weiwei'
'He, Weiwei'
_publ_section_title
;
 Green synthesis and characterization of crystalline zinc phthalocyanine
 and cobalt phthalocyanine prisms by a simple solvothermal route
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              2749
_journal_paper_doi               10.1039/C8CE00215K
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C32 H16 N8 Zn'
_chemical_formula_weight         577.92
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.54(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.5140(10)
_cell_length_b                   4.8442(19)
_cell_length_c                   19.190(6)
_cell_measurement_reflns_used    1073
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.09
_cell_measurement_theta_min      2.92
_cell_volume                     1162.1(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5487
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    1.101
_exptl_absorpt_correction_T_max  0.8018
_exptl_absorpt_correction_T_min  0.7196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2045
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0402
_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/[σ²(Fo²)+(0.0100P)²+1.6000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0837
_reflns_number_gt                1523
_reflns_number_total             2045
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ce00215k2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      'P21/c   '
_cod_database_code               7235078
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.0000 0.5000 0.0000 0.03338(18) Uani 1 2 d S
N1 N 0.0748(2) 0.7246(5) 0.09910(15) 0.0286(6) Uani 1 1 d .
N2 N 0.25201(19) 0.5268(6) 0.16081(14) 0.0277(6) Uani 1 1 d .
N3 N 0.13439(19) 0.2980(5) 0.03407(15) 0.0280(6) Uani 1 1 d .
N4 N -0.0714(2) 1.0178(6) 0.07831(15) 0.0296(6) Uani 1 1 d .
C1 C 0.0287(2) 0.9272(6) 0.11971(18) 0.0280(8) Uani 1 1 d .
C2 C 0.1072(2) 1.0384(7) 0.19829(18) 0.0286(7) Uani 1 1 d .
C3 C 0.2018(2) 0.8950(7) 0.22276(18) 0.0282(7) Uani 1 1 d .
C4 C 0.1795(2) 0.6988(7) 0.15896(18) 0.0274(7) Uani 1 1 d .
C5 C 0.2920(3) 0.9513(8) 0.29671(19) 0.0368(9) Uani 1 1 d .
H5 H 0.3557 0.8565 0.3138 0.044 Uiso 1 1 calc R
C6 C 0.2842(3) 1.1532(8) 0.3442(2) 0.0403(9) Uani 1 1 d .
H6 H 0.3438 1.1943 0.3942 0.048 Uiso 1 1 calc R
C7 C 0.1894(3) 1.2963(8) 0.3190(2) 0.0387(9) Uani 1 1 d .
H7 H 0.1868 1.4321 0.3522 0.046 Uiso 1 1 calc R
C8 C 0.0999(3) 1.2405(7) 0.24596(19) 0.0352(8) Uani 1 1 d .
H8 H 0.0363 1.3355 0.2291 0.042 Uiso 1 1 calc R
C9 C 0.2310(2) 0.3454(7) 0.10268(19) 0.0274(7) Uani 1 1 d .
C10 C 0.3103(3) 0.1610(7) 0.10339(19) 0.0293(8) Uani 1 1 d .
C11 C 0.4186(3) 0.1274(7) 0.1556(2) 0.0376(9) Uani 1 1 d .
H11 H 0.4551 0.2336 0.2022 0.045 Uiso 1 1 calc R
C12 C 0.4710(3) -0.0684(7) 0.1364(2) 0.0418(9) Uani 1 1 d .
H12 H 0.5441 -0.0939 0.1707 0.050 Uiso 1 1 calc R
C13 C 0.4173(3) -0.2281(8) 0.0672(2) 0.0419(9) Uani 1 1 d .
H13 H 0.4549 -0.3595 0.0561 0.050 Uiso 1 1 calc R
C14 C 0.3097(3) -0.1958(7) 0.0147(2) 0.0347(8) Uani 1 1 d .
H14 H 0.2735 -0.3027 -0.0319 0.042 Uiso 1 1 calc R
C15 C 0.2567(2) 0.0013(7) 0.03350(18) 0.0288(7) Uani 1 1 d .
C16 C -0.1460(3) 0.9098(7) 0.00857(19) 0.0297(8) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Zn1 N1 180.00(12) . 3_565
N1 Zn1 N3 89.24(10) . .
N1 Zn1 N3 90.76(10) 3_565 .
N1 Zn1 N3 90.76(10) . 3_565
N1 Zn1 N3 89.24(10) 3_565 3_565
N3 Zn1 N3 180.00(14) . 3_565
C1 N1 C4 108.9(3) . .
C1 N1 Zn1 124.7(2) . .
C4 N1 Zn1 126.4(2) . .
C9 N2 C4 123.5(3) . .
C16 N3 C9 108.8(3) 3_565 .
C16 N3 Zn1 124.9(2) 3_565 .
C9 N3 Zn1 126.3(2) . .
C1 N4 C16 123.9(3) . .
N4 C1 N1 128.1(3) . .
N4 C1 C2 122.7(3) . .
N1 C1 C2 109.1(3) . .
C8 C2 C3 121.7(3) . .
C8 C2 C1 131.8(3) . .
C3 C2 C1 106.5(3) . .
C5 C3 C2 120.3(3) . .
C5 C3 C4 133.2(3) . .
C2 C3 C4 106.5(3) . .
N2 C4 N1 127.3(3) . .
N2 C4 C3 123.6(3) . .
N1 C4 C3 109.0(3) . .
C6 C5 C3 117.7(3) . .
C6 C5 H5 121.2 . .
C3 C5 H5 121.2 . .
C5 C6 C7 121.5(3) . .
C5 C6 H6 119.3 . .
C7 C6 H6 119.3 . .
C8 C7 C6 121.0(3) . .
C8 C7 H7 119.5 . .
C6 C7 H7 119.5 . .
C7 C8 C2 117.8(3) . .
C7 C8 H8 121.1 . .
C2 C8 H8 121.1 . .
N2 C9 N3 127.2(3) . .
N2 C9 C10 123.8(3) . .
N3 C9 C10 109.0(3) . .
C11 C10 C15 120.4(3) . .
C11 C10 C9 133.3(3) . .
C15 C10 C9 106.3(3) . .
C12 C11 C10 117.9(3) . .
C12 C11 H11 121.1 . .
C10 C11 H11 121.1 . .
C11 C12 C13 121.5(3) . .
C11 C12 H12 119.2 . .
C13 C12 H12 119.2 . .
C14 C13 C12 121.1(3) . .
C14 C13 H13 119.5 . .
C12 C13 H13 119.5 . .
C13 C14 C15 117.6(3) . .
C13 C14 H14 121.2 . .
C15 C14 H14 121.2 . .
C14 C15 C10 121.5(3) . .
C14 C15 C16 131.7(3) . 3_565
C10 C15 C16 106.8(3) . 3_565
N4 C16 N3 127.6(3) . 3_565
N4 C16 C15 123.4(3) . 3_565
N3 C16 C15 109.0(3) 3_565 3_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 1.970(3) .
Zn1 N1 1.970(3) 3_565
Zn1 N3 1.973(2) .
Zn1 N3 1.973(2) 3_565
N1 C1 1.356(4) .
N1 C4 1.367(4) .
N2 C9 1.328(4) .
N2 C4 1.329(4) .
N3 C16 1.361(4) 3_565
N3 C9 1.370(4) .
N4 C1 1.327(4) .
N4 C16 1.329(4) .
C1 C2 1.455(4) .
C2 C8 1.380(4) .
C2 C3 1.391(4) .
C3 C5 1.384(4) .
C3 C4 1.450(4) .
C5 C6 1.380(5) .
C5 H5 0.9300 .
C6 C7 1.390(5) .
C6 H6 0.9300 .
C7 C8 1.369(4) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 C10 1.452(4) .
C10 C11 1.378(4) .
C10 C15 1.393(4) .
C11 C12 1.378(5) .
C11 H11 0.9300 .
C12 C13 1.385(5) .
C12 H12 0.9300 .
C13 C14 1.371(4) .
C13 H13 0.9300 .
C14 C15 1.384(4) .
C14 H14 0.9300 .
C15 C16 1.449(4) 3_565
C16 N3 1.361(4) 3_565
C16 C15 1.449(4) 3_565
