#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:44:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180094 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/40/7054009.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_7054009
loop_
_publ_author_name
'Dey, Soumyajit'
'Ikbal, Sk Asif'
'Rath, Sankar Prasad'
_publ_section_title
;
 Self-assembly of cobalt(ii) and zinc(ii) tetranitrooctaethylporphyrin via
 bidentate axial ligands: synthesis, structure, surface morphology and
 effect of axial coordination
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1458
_journal_paper_doi               10.1039/c3nj01248d
_journal_volume                  38
_journal_year                    2014
_chemical_formula_sum            'C48 H48 Co N12 O8'
_chemical_formula_weight         979.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.158(3)
_cell_length_b                   17.158(3)
_cell_length_c                   15.910(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.6
_cell_volume                     4683.9(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXS-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω
_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  0.0856
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11937
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.48
_diffrn_reflns_theta_min         2.37
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.434
_exptl_absorpt_correction_T_max  0.9661
_exptl_absorpt_correction_T_min  0.9417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2044
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.083
_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     164
_refine_ls_number_reflns         2174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0577
_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)+(0.0865P)²+5.9960P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1615
_reflns_number_gt                1674
_reflns_number_total             2174
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj01248d.txt
_cod_data_source_block           1decb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        4683.6(19)
_cod_original_sg_symbol_H-M      'I 4 1/a'
_cod_database_code               7054009
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z'
'-y+3/4, x+1/4, z+1/4'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'x, y-1/2, -z'
'y-3/4, -x-1/4, -z-1/4'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'-y+1/4, x+1/4, -z+1/4'
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
Co1 Co 0.0000 0.2500 0.1250 0.0200(3) Uani 1 4 d S
N1 N 0.07792(15) 0.33448(14) 0.13194(15) 0.0205(6) Uani 1 1 d .
N2 N 0.28035(15) 0.26221(15) 0.11605(16) 0.0243(6) Uani 1 1 d .
N3 N 0.0000 0.2500 0.26898(19) 0.0128(7) Uani 1 2 d S
O1 O 0.31734(12) 0.22344(13) 0.16636(15) 0.0311(6) Uani 1 1 d .
O2 O 0.30890(13) 0.30370(14) 0.06117(14) 0.0316(6) Uani 1 1 d .
C1 C 0.06187(17) 0.41119(17) 0.15180(18) 0.0217(7) Uani 1 1 d .
C2 C 0.13018(18) 0.44875(18) 0.18840(19) 0.0241(7) Uani 1 1 d .
C3 C 0.18954(17) 0.39649(17) 0.18298(18) 0.0221(7) Uani 1 1 d .
C4 C 0.15658(17) 0.32660(17) 0.14513(19) 0.0211(7) Uani 1 1 d .
C5 C 0.19404(17) 0.25870(18) 0.11996(18) 0.0216(7) Uani 1 1 d .
C6 C 0.27116(17) 0.40936(18) 0.2161(2) 0.0272(7) Uani 1 1 d .
H6A H 0.2977 0.3583 0.2208 0.033 Uiso 1 1 calc R
H6B H 0.2678 0.4320 0.2733 0.033 Uiso 1 1 calc R
C7 C 0.32058(19) 0.46341(19) 0.1606(2) 0.0325(8) Uani 1 1 d .
H7A H 0.3713 0.4722 0.1874 0.049 Uiso 1 1 calc R
H7B H 0.2936 0.5133 0.1536 0.049 Uiso 1 1 calc R
H7C H 0.3284 0.4391 0.1055 0.049 Uiso 1 1 calc R
C8 C 0.13250(19) 0.52488(18) 0.2363(2) 0.0291(8) Uani 1 1 d .
H8A H 0.1086 0.5664 0.2016 0.035 Uiso 1 1 calc R
H8B H 0.1874 0.5394 0.2470 0.035 Uiso 1 1 calc R
C9 C 0.0890(2) 0.5192(2) 0.3202(2) 0.0370(9) Uani 1 1 d .
H9A H 0.0930 0.5689 0.3501 0.055 Uiso 1 1 calc R
H9B H 0.1120 0.4777 0.3544 0.055 Uiso 1 1 calc R
H9C H 0.0339 0.5073 0.3096 0.055 Uiso 1 1 calc R
C10 C -0.01345(19) 0.3151(2) 0.3128(2) 0.0307(8) Uani 1 1 d .
H10A H -0.0242 0.3617 0.2828 0.037 Uiso 1 1 calc R
C11 C -0.0126(2) 0.3181(3) 0.3987(2) 0.0428(10) Uani 1 1 d .
H11A H -0.0206 0.3661 0.4272 0.051 Uiso 1 1 calc R
C12 C 0.0000 0.2500 0.4436(4) 0.0554(17) Uani 1 2 d S
C13 C 0.0000 0.2500 0.5359(6) 0.142(5) Uani 1 2 d S
N4 N 0.0103(9) 0.2101(6) 0.5808(6) 0.132(6) Uani 0.50 1 d P
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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 Co1 N1 90.177(8) . 15
N1 Co1 N1 90.178(8) . 16
N1 Co1 N1 173.59(14) 15 16
N1 Co1 N1 173.59(14) . 2
N1 Co1 N1 90.181(8) 15 2
N1 Co1 N1 90.181(8) 16 2
N1 Co1 N3 86.80(7) . .
N1 Co1 N3 93.21(7) 15 .
N1 Co1 N3 93.21(7) 16 .
N1 Co1 N3 86.80(7) 2 .
N1 Co1 N3 93.20(7) . 15
N1 Co1 N3 86.80(7) 15 15
N1 Co1 N3 86.79(7) 16 15
N1 Co1 N3 93.20(7) 2 15
N3 Co1 N3 180.0 . 15
C4 N1 C1 104.8(2) . .
C4 N1 Co1 127.0(2) . .
C1 N1 Co1 125.3(2) . .
O1 N2 O2 125.1(3) . .
O1 N2 C5 118.0(2) . .
O2 N2 C5 116.8(2) . .
C10 N3 C10 117.1(4) 2 .
C10 N3 Co1 121.47(19) 2 .
C10 N3 Co1 121.47(19) . .
C5 C1 N1 120.5(3) 16 .
C5 C1 C2 128.7(3) 16 .
N1 C1 C2 110.6(3) . .
C3 C2 C1 106.6(3) . .
C3 C2 C8 125.6(3) . .
C1 C2 C8 127.1(3) . .
C2 C3 C4 106.2(3) . .
C2 C3 C6 125.1(3) . .
C4 C3 C6 128.6(3) . .
N1 C4 C5 119.6(3) . .
N1 C4 C3 111.4(3) . .
C5 C4 C3 129.0(3) . .
C1 C5 C4 128.3(3) 15 .
C1 C5 N2 115.7(3) 15 .
C4 C5 N2 116.1(3) . .
C3 C6 C7 113.5(3) . .
C3 C6 H6A 108.9 . .
C7 C6 H6A 108.9 . .
C3 C6 H6B 108.9 . .
C7 C6 H6B 108.9 . .
H6A C6 H6B 107.7 . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C2 C8 C9 111.8(3) . .
C2 C8 H8A 109.3 . .
C9 C8 H8A 109.3 . .
C2 C8 H8B 109.3 . .
C9 C8 H8B 109.3 . .
H8A C8 H8B 107.9 . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N3 C10 C11 123.5(3) . .
N3 C10 H10A 118.3 . .
C11 C10 H10A 118.3 . .
C10 C11 C12 118.9(4) . .
C10 C11 H11A 120.5 . .
C12 C11 H11A 120.5 . .
C11 C12 C11 118.0(5) . 2
C11 C12 C13 121.0(3) . .
C11 C12 C13 121.0(3) 2 .
N4 C13 N4 89.3(11) . 2
N4 C13 C12 135.3(6) . .
N4 C13 C12 135.3(6) 2 .
C13 N4 N4 45.3(6) . 2
C13 N4 N4 106.9(8) . 15_556
N4 N4 N4 65.8(3) 2 15_556
C13 N4 N4 106.9(8) . 16_556
N4 N4 N4 65.8(3) 2 16_556
N4 N4 N4 48.4(7) 15_556 16_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 1.975(2) .
Co1 N1 1.975(2) 15
Co1 N1 1.975(2) 16
Co1 N1 1.975(2) 2
Co1 N3 2.291(3) .
Co1 N3 2.291(3) 15
N1 C4 1.372(4) .
N1 C1 1.381(4) .
N2 O1 1.219(3) .
N2 O2 1.228(3) .
N2 C5 1.483(4) .
N3 C10 1.337(4) 2
N3 C10 1.337(4) .
C1 C5 1.380(4) 16
C1 C2 1.459(4) .
C2 C3 1.360(4) .
C2 C8 1.512(4) .
C3 C4 1.456(4) .
C3 C6 1.513(4) .
C4 C5 1.390(4) .
C5 C1 1.380(4) 15
C6 C7 1.536(4) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 C9 1.533(5) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.367(5) .
C10 H10A 0.9500 .
C11 C12 1.387(5) .
C11 H11A 0.9500 .
C12 C11 1.387(5) 2
C12 C13 1.469(10) .
C13 N4 1.005(9) .
C13 N4 1.005(9) 2
N4 N4 1.414(18) 2
N4 N4 1.725(15) 15_556
N4 N4 1.725(15) 16_556
