#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:08:20 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224192 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/94/7049442.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_7049442
loop_
_publ_author_name
'Nefedov, Sergey E.'
'Birin, Kirill P.'
'Bessmertnykh-Lemeune, Alla'
'Enakieva, Yulia Y.'
'Sinelshchikova, Anna A.'
'Gorbunova, Yulia G.'
'Tsivadze, Aslan Y.'
'Stern, Christine'
'Fang, Yuanyuan'
'Kadish, Karl M.'
_publ_section_title
;
 Coordination self-assembly through weak interactions in
 meso-dialkoxyphosphoryl-substituted zinc porphyrinates.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5372
_journal_page_last               5383
_journal_paper_doi               10.1039/c9dt00706g
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C152 H132 N16 O12 P4 Zn4'
_chemical_formula_weight         2760.09
_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_Hall           'P -4 2n'
_space_group_name_H-M_alt        'P -4 21 c'
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-05-23 deposited with the CCDC.    2019-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.1528(7)
_cell_length_b                   21.1528(7)
_cell_length_c                   15.1147(6)
_cell_measurement_reflns_used    6993
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.88
_cell_measurement_theta_min      2.15
_cell_volume                     6762.9(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0804
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35445
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_min         1.925
_exptl_absorpt_coefficient_mu    0.817
_exptl_absorpt_correction_T_max  0.712
_exptl_absorpt_correction_T_min  0.634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_description       prizm
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.881
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   1.012(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         9858
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0150P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0632
_reflns_Friedel_coverage         0.844
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                6734
_reflns_number_total             9858
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt00706g2.cif
_cod_data_source_block           mZn4me
_cod_depositor_comments
'Adding full bibliography for 7049441--7049445.cif.'
_cod_original_cell_volume        6762.9(5)
_cod_database_code               7049442
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.841
_shelx_estimated_absorpt_t_max   0.867
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Zn1 Zn 0.76194(2) 0.44244(2) 0.01850(2) 0.02517(9) Uani 1 1 d . .
P1 P 0.69086(4) 0.55765(4) -0.09369(6) 0.0320(2) Uani 1 1 d . .
O1 O 0.71541(9) 0.52528(9) -0.01487(15) 0.0328(5) Uani 1 1 d . .
O2 O 0.74110(12) 0.57248(11) -0.16684(15) 0.0440(6) Uani 1 1 d . .
O3 O 0.64647(12) 0.51456(11) -0.15095(15) 0.0433(7) Uani 1 1 d . .
N1 N 0.70686(12) 0.37775(12) -0.04941(16) 0.0260(6) Uani 1 1 d . .
N2 N 0.82654(11) 0.44073(12) -0.08483(17) 0.0278(6) Uani 1 1 d . .
N3 N 0.83118(12) 0.48229(12) 0.09816(18) 0.0294(6) Uani 1 1 d . .
N4 N 0.71085(12) 0.42053(12) 0.13048(16) 0.0262(6) Uani 1 1 d . .
C1 C 0.64974(15) 0.62955(15) -0.0670(2) 0.0270(8) Uani 1 1 d . .
C2 C 0.65515(13) 0.34427(13) -0.0198(2) 0.0267(7) Uani 1 1 d . .
C3 C 0.63250(16) 0.30369(16) -0.0904(2) 0.0381(9) Uani 1 1 d . .
H3A H 0.5979 0.2751 -0.0872 0.046 Uiso 1 1 calc R U
C4 C 0.66942(16) 0.31393(17) -0.1612(2) 0.0377(9) Uani 1 1 d . .
H4A H 0.6657 0.2940 -0.2172 0.045 Uiso 1 1 calc R U
C5 C 0.71582(15) 0.36067(15) -0.1368(2) 0.0280(8) Uani 1 1 d . .
C6 C 0.76261(15) 0.38273(15) -0.1936(2) 0.0288(7) Uani 1 1 d . .
C7 C 0.75621(15) 0.36540(15) -0.2895(2) 0.0294(8) Uani 1 1 d . .
C8 C 0.71191(18) 0.39595(18) -0.3417(2) 0.0466(10) Uani 1 1 d . .
H8A H 0.6865 0.4283 -0.3165 0.056 Uiso 1 1 calc R U
C9 C 0.70401(18) 0.38021(19) -0.4298(2) 0.0514(11) Uani 1 1 d . .
H9A H 0.6735 0.4020 -0.4645 0.062 Uiso 1 1 calc R U
C10 C 0.74005(17) 0.33325(17) -0.4676(2) 0.0407(9) Uani 1 1 d . .
C11 C 0.73216(19) 0.3133(2) -0.5640(2) 0.0561(11) Uani 1 1 d . .
H11A H 0.7320 0.2670 -0.5679 0.084 Uiso 1 1 calc R U
H11B H 0.7673 0.3301 -0.5991 0.084 Uiso 1 1 calc R U
H11C H 0.6921 0.3298 -0.5870 0.084 Uiso 1 1 calc R U
C12 C 0.78347(17) 0.30337(18) -0.4156(2) 0.0469(10) Uani 1 1 d . .
H12A H 0.8085 0.2708 -0.4409 0.056 Uiso 1 1 calc R U
C13 C 0.79249(16) 0.31873(17) -0.3268(2) 0.0427(10) Uani 1 1 d . .
H13A H 0.8234 0.2972 -0.2926 0.051 Uiso 1 1 calc R U
C14 C 0.81504(15) 0.41967(14) -0.1688(2) 0.0275(8) Uani 1 1 d . .
C15 C 0.86534(15) 0.43933(16) -0.2268(2) 0.0325(8) Uani 1 1 d . .
H15A H 0.8689 0.4307 -0.2883 0.039 Uiso 1 1 calc R U
C16 C 0.90652(16) 0.47243(16) -0.1765(2) 0.0350(9) Uani 1 1 d . .
H16A H 0.9447 0.4914 -0.1963 0.042 Uiso 1 1 calc R U
C17 C 0.88220(15) 0.47380(15) -0.0883(2) 0.0310(8) Uani 1 1 d . .
C18 C 0.90938(14) 0.50456(14) -0.0170(2) 0.0340(8) Uani 1 1 d . .
H18A H 0.9480 0.5260 -0.0285 0.041 Uiso 1 1 calc R U
C19 C 0.88711(16) 0.50783(16) 0.0691(2) 0.0335(9) Uani 1 1 d . .
C20 C 0.91761(16) 0.54070(16) 0.1405(2) 0.0399(9) Uani 1 1 d . .
H20A H 0.9568 0.5626 0.1379 0.048 Uiso 1 1 calc R U
C21 C 0.88003(16) 0.53447(16) 0.2119(2) 0.0394(9) Uani 1 1 d . .
H21A H 0.8878 0.5511 0.2693 0.047 Uiso 1 1 calc R U
C22 C 0.82577(15) 0.49783(15) 0.1852(2) 0.0297(8) Uani 1 1 d . .
C23 C 0.77455(16) 0.48083(15) 0.2395(2) 0.0300(8) Uani 1 1 d . .
C24 C 0.77612(16) 0.50217(16) 0.3348(2) 0.0338(8) Uani 1 1 d . .
C25 C 0.73560(18) 0.54737(17) 0.3661(2) 0.0442(9) Uani 1 1 d . .
H25A H 0.7061 0.5661 0.3265 0.053 Uiso 1 1 calc R U
C26 C 0.73628(19) 0.56657(18) 0.4534(2) 0.0521(11) Uani 1 1 d . .
H26A H 0.7077 0.5984 0.4726 0.063 Uiso 1 1 calc R U
C27 C 0.77804(18) 0.53999(18) 0.5130(2) 0.0500(10) Uani 1 1 d . .
C28 C 0.7789(2) 0.5597(2) 0.6094(2) 0.0749(14) Uani 1 1 d . .
H28A H 0.7899 0.5232 0.6463 0.112 Uiso 1 1 calc R U
H28B H 0.7371 0.5754 0.6263 0.112 Uiso 1 1 calc R U
H28C H 0.8103 0.5932 0.6179 0.112 Uiso 1 1 calc R U
C29 C 0.81857(18) 0.49383(18) 0.4818(3) 0.0535(10) Uani 1 1 d . .
H29A H 0.8472 0.4744 0.5218 0.064 Uiso 1 1 calc R U
C30 C 0.81873(17) 0.47517(18) 0.3947(2) 0.0442(10) Uani 1 1 d . .
H30A H 0.8478 0.4439 0.3752 0.053 Uiso 1 1 calc R U
C31 C 0.72266(14) 0.44496(16) 0.21431(19) 0.0273(7) Uani 1 1 d . .
C32 C 0.67425(16) 0.42339(16) 0.2739(2) 0.0348(9) Uani 1 1 d . .
H32A H 0.6708 0.4335 0.3349 0.042 Uiso 1 1 calc R U
C33 C 0.63482(16) 0.38640(16) 0.2275(2) 0.0360(9) Uani 1 1 d . .
H33A H 0.5988 0.3649 0.2500 0.043 Uiso 1 1 calc R U
C34 C 0.65736(15) 0.38525(15) 0.1365(2) 0.0280(8) Uani 1 1 d . .
C35 C 0.7946(2) 0.6123(3) -0.1444(4) 0.097(2) Uani 1 1 d . .
H35A H 0.7917 0.6238 -0.0811 0.116 Uiso 1 1 calc R U
H35B H 0.8339 0.5876 -0.1526 0.116 Uiso 1 1 calc R U
C36 C 0.7986(3) 0.6663(3) -0.1933(4) 0.106(2) Uani 1 1 d . .
H36A H 0.8341 0.6919 -0.1721 0.159 Uiso 1 1 calc R U
H36B H 0.7592 0.6904 -0.1874 0.159 Uiso 1 1 calc R U
H36C H 0.8053 0.6555 -0.2557 0.159 Uiso 1 1 calc R U
C37 C 0.59194(18) 0.4857(2) -0.1100(3) 0.0597(12) Uani 1 1 d . .
H37A H 0.5618 0.5185 -0.0901 0.072 Uiso 1 1 calc R U
H37B H 0.6049 0.4603 -0.0581 0.072 Uiso 1 1 calc R U
C38 C 0.5614(2) 0.4434(2) -0.1800(4) 0.0977(19) Uani 1 1 d . .
H38A H 0.5294 0.4165 -0.1520 0.147 Uiso 1 1 calc R U
H38B H 0.5938 0.4168 -0.2075 0.147 Uiso 1 1 calc R U
H38C H 0.5413 0.4698 -0.2253 0.147 Uiso 1 1 calc R U
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'
P P 0.1023 0.0942 '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
N4 Zn1 N1 87.90(10) . .
N4 Zn1 O1 98.10(9) . .
N1 Zn1 O1 99.85(9) . .
N4 Zn1 N3 89.13(10) . .
N1 Zn1 N3 162.51(10) . .
O1 Zn1 N3 97.64(9) . .
N4 Zn1 N2 163.60(10) . .
N1 Zn1 N2 89.20(10) . .
O1 Zn1 N2 98.30(9) . .
N3 Zn1 N2 88.80(10) . .
O1 P1 O2 115.24(13) . .
O1 P1 O3 112.83(13) . .
O2 P1 O3 97.65(14) . .
O1 P1 C1 112.54(13) . .
O2 P1 C1 108.52(14) . .
O3 P1 C1 109.01(14) . .
P1 O1 Zn1 139.42(13) . .
C35 O2 P1 118.7(3) . .
C37 O3 P1 119.2(2) . .
C2 N1 C5 106.6(3) . .
C2 N1 Zn1 128.7(2) . .
C5 N1 Zn1 124.7(2) . .
C14 N2 C17 106.5(3) . .
C14 N2 Zn1 126.0(2) . .
C17 N2 Zn1 125.8(2) . .
C22 N3 C19 106.6(3) . .
C22 N3 Zn1 126.9(2) . .
C19 N3 Zn1 125.6(2) . .
C34 N4 C31 107.0(2) . .
C34 N4 Zn1 128.0(2) . .
C31 N4 Zn1 124.8(2) . .
C34 C1 C2 124.9(3) 4_655 4_655
C34 C1 P1 116.0(2) 4_655 .
C2 C1 P1 119.0(2) 4_655 .
N1 C2 C1 123.7(3) . 3_565
N1 C2 C3 109.1(3) . .
C1 C2 C3 127.2(3) 3_565 .
C4 C3 C2 107.4(3) . .
C3 C4 C5 107.7(3) . .
N1 C5 C6 126.9(3) . .
N1 C5 C4 109.3(3) . .
C6 C5 C4 123.8(3) . .
C5 C6 C14 125.6(3) . .
C5 C6 C7 116.8(3) . .
C14 C6 C7 117.6(3) . .
C13 C7 C8 118.7(3) . .
C13 C7 C6 121.5(3) . .
C8 C7 C6 119.8(3) . .
C9 C8 C7 121.2(4) . .
C10 C9 C8 120.4(4) . .
C12 C10 C9 117.9(3) . .
C12 C10 C11 119.7(4) . .
C9 C10 C11 122.4(3) . .
C10 C12 C13 122.6(3) . .
C7 C13 C12 119.2(3) . .
N2 C14 C6 124.6(3) . .
N2 C14 C15 109.8(3) . .
C6 C14 C15 125.5(3) . .
C16 C15 C14 106.5(3) . .
C15 C16 C17 107.6(3) . .
N2 C17 C18 124.5(3) . .
N2 C17 C16 109.5(3) . .
C18 C17 C16 125.9(3) . .
C17 C18 C19 127.9(3) . .
N3 C19 C18 125.0(3) . .
N3 C19 C20 109.7(3) . .
C18 C19 C20 125.3(3) . .
C21 C20 C19 106.8(3) . .
C20 C21 C22 107.3(3) . .
N3 C22 C23 124.6(3) . .
N3 C22 C21 109.5(3) . .
C23 C22 C21 126.0(3) . .
C31 C23 C22 126.1(3) . .
C31 C23 C24 116.2(3) . .
C22 C23 C24 117.6(3) . .
C25 C24 C30 117.7(3) . .
C25 C24 C23 121.6(3) . .
C30 C24 C23 120.7(3) . .
C24 C25 C26 121.9(4) . .
C25 C26 C27 120.7(4) . .
C26 C27 C29 117.4(3) . .
C26 C27 C28 121.5(3) . .
C29 C27 C28 121.0(4) . .
C30 C29 C27 122.1(4) . .
C29 C30 C24 120.1(3) . .
C23 C31 N4 126.5(3) . .
C23 C31 C32 124.4(3) . .
N4 C31 C32 108.9(3) . .
C33 C32 C31 107.5(3) . .
C32 C33 C34 107.4(3) . .
N4 C34 C1 125.8(3) . 3_565
N4 C34 C33 109.1(3) . .
C1 C34 C33 125.1(3) 3_565 .
C36 C35 O2 114.1(5) . .
O3 C37 C38 106.8(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N4 2.061(2) .
Zn1 N1 2.070(3) .
Zn1 O1 2.0722(19) .
Zn1 N3 2.075(3) .
Zn1 N2 2.075(2) .
P1 O1 1.469(2) .
P1 O2 1.565(2) .
P1 O3 1.569(2) .
P1 C1 1.798(3) .
O2 C35 1.450(5) .
O3 C37 1.444(4) .
N1 C2 1.378(4) .
N1 C5 1.382(4) .
N2 C14 1.367(4) .
N2 C17 1.370(4) .
N3 C22 1.361(4) .
N3 C19 1.373(4) .
N4 C34 1.358(4) .
N4 C31 1.391(4) .
C1 C34 1.413(4) 4_655
C1 C2 1.425(4) 4_655
C2 C1 1.425(4) 3_565
C2 C3 1.451(4) .
C3 C4 1.342(4) .
C4 C5 1.441(4) .
C5 C6 1.391(4) .
C6 C14 1.408(4) .
C6 C7 1.500(4) .
C7 C13 1.372(4) .
C7 C8 1.385(5) .
C8 C9 1.383(5) .
C9 C10 1.376(5) .
C10 C12 1.364(5) .
C10 C11 1.527(4) .
C12 C13 1.394(4) .
C14 C15 1.439(4) .
C15 C16 1.351(4) .
C16 C17 1.429(4) .
C17 C18 1.384(4) .
C18 C19 1.386(4) .
C19 C20 1.437(4) .
C20 C21 1.346(4) .
C21 C22 1.443(4) .
C22 C23 1.406(4) .
C23 C31 1.387(4) .
C23 C24 1.510(4) .
C24 C25 1.368(5) .
C24 C30 1.400(5) .
C25 C26 1.381(4) .
C26 C27 1.382(5) .
C27 C29 1.383(5) .
C27 C28 1.516(5) .
C29 C30 1.373(5) .
C31 C32 1.438(4) .
C32 C33 1.341(4) .
C33 C34 1.457(4) .
C34 C1 1.413(4) 3_565
C35 C36 1.365(6) .
C37 C38 1.528(5) .
