#------------------------------------------------------------------------------
#$Date: 2017-07-02 01:35:56 +0300 (Sun, 02 Jul 2017) $
#$Revision: 198318 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/62/4126257.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_4126257
loop_
_publ_author_name
'Ding, Yanjun'
'Chen, Ying-Pin'
'Zhang, Xinlei'
'Chen, Liang'
'Dong, Zhaohui'
'Jiang, Hai-Long'
'Xu, Hangxun'
'Zhou, Hong-Cai'
_publ_section_title
;
 Controlled Intercalation and Chemical Exfoliation of Layered
 Metal-Organic Frameworks Using a Chemically Labile Intercalating Agent.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b04829
_journal_year                    2017
_chemical_formula_sum            'C48 H28 N4 O10 Pd Zn2'
_chemical_formula_weight         1057.88
_chemical_name_common            Zn2(PdTCPP)
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_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            2
_cell_length_a                   16.654(5)
_cell_length_b                   16.654(5)
_cell_length_c                   19.604(11)
_cell_measurement_reflns_used    2270
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.134
_cell_measurement_theta_min      2.426
_cell_volume                     5437(4)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1125
_diffrn_reflns_av_sigmaI/netI    0.0874
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13880
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  0.9342
_exptl_absorpt_correction_T_min  0.7830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brick-red
_exptl_crystal_density_diffrn    0.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
;
_refine_diff_density_max         1.082
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         2485
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0458P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1174
_reflns_number_gt                1492
_reflns_number_total             2485
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja7b04829_si_002.cif
_cod_data_source_block           161004c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        5438(4)
_cod_original_sg_symbol_H-M      I4/m
_cod_database_code               4126257
loop_
_symmetry_equiv_pos_as_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'
'-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Pd1 Pd 1.0000 0.0000 0.0000 0.0366(3) Uani 1 8 d S
Zn1 Zn 0.5000 0.5000 0.07470(5) 0.0365(3) Uani 1 4 d S
N1 N 1.0000(2) 0.1205(2) 0.0000 0.0417(12) Uani 1 2 d S
O1 O 0.58483(17) 0.41522(17) 0.05694(18) 0.0670(10) Uani 1 1 d .
O2 O 0.5000 0.5000 0.1765(3) 0.088(2) Uani 1 4 d S
H2A H 0.4660 0.5340 0.1909 0.133 Uiso 0.25 1 d PR
H2B H 0.4876 0.4535 0.1909 0.133 Uiso 0.25 1 d PR
C1 C 0.6073(3) 0.3924(3) 0.0000 0.0479(17) Uani 1 2 d S
C2 C 0.6732(3) 0.3274(3) 0.0000 0.0544(18) Uani 1 2 d S
C3 C 0.7026(3) 0.2973(3) 0.0595(3) 0.0615(14) Uani 1 1 d .
H3 H 0.6828 0.3166 0.1007 0.074 Uiso 1 1 calc R
C4 C 0.7613(3) 0.2387(3) 0.0600(3) 0.0824(16) Uani 1 1 d .
H4 H 0.7807 0.2194 0.1013 0.099 Uiso 1 1 calc R
C5 C 0.7910(3) 0.2088(3) 0.0000 0.0418(16) Uani 1 2 d S
C6 C 0.8552(3) 0.1453(3) 0.0000 0.0484(16) Uani 1 2 d S
C7 C 0.9347(3) 0.1694(3) 0.0000 0.0491(16) Uani 1 2 d S
C8 C 0.9596(3) 0.2517(3) 0.0000 0.068(2) Uani 1 2 d S
H8 H 0.9264 0.2965 0.0000 0.082 Uiso 1 2 calc SR
C9 C 1.0398(4) 0.2516(3) 0.0000 0.070(2) Uani 1 2 d S
H9 H 1.0729 0.2966 0.0000 0.084 Uiso 1 2 calc SR
C10 C 1.0654(3) 0.1699(3) 0.0000 0.0480(16) Uani 1 2 d S
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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 Pd1 N1 180.0 9_755 .
N1 Pd1 N1 90.0 9_755 11_665
N1 Pd1 N1 90.0 . 11_665
N1 Pd1 N1 90.0 9_755 3_645
N1 Pd1 N1 90.0 . 3_645
N1 Pd1 N1 180.0 11_665 3_645
O2 Zn1 O1 99.89(10) . 4_565
O2 Zn1 O1 99.89(10) . 3_655
O1 Zn1 O1 160.2(2) 4_565 3_655
O2 Zn1 O1 99.89(10) . .
O1 Zn1 O1 88.31(4) 4_565 .
O1 Zn1 O1 88.31(4) 3_655 .
O2 Zn1 O1 99.89(10) . 2_665
O1 Zn1 O1 88.31(4) 4_565 2_665
O1 Zn1 O1 88.31(4) 3_655 2_665
O1 Zn1 O1 160.2(2) . 2_665
O2 Zn1 Zn1 180.0 . 9_665
O1 Zn1 Zn1 80.11(10) 4_565 9_665
O1 Zn1 Zn1 80.11(10) 3_655 9_665
O1 Zn1 Zn1 80.11(10) . 9_665
O1 Zn1 Zn1 80.11(10) 2_665 9_665
C7 N1 C10 106.1(4) . .
C7 N1 Pd1 126.9(3) . .
C10 N1 Pd1 127.0(3) . .
C1 O1 Zn1 125.5(4) . .
Zn1 O2 H2A 109.5 . .
Zn1 O2 H2B 109.5 . .
H2A O2 H2B 109.5 . .
O1 C1 O1 128.8(6) 10 .
O1 C1 C2 115.6(3) 10 .
O1 C1 C2 115.6(3) . .
C3 C2 C3 118.0(6) 10 .
C3 C2 C1 121.0(3) 10 .
C3 C2 C1 121.0(3) . .
C2 C3 C4 121.4(5) . .
C2 C3 H3 119.3 . .
C4 C3 H3 119.3 . .
C5 C4 C3 120.4(5) . .
C5 C4 H4 119.8 . .
C3 C4 H4 119.8 . .
C4 C5 C4 118.4(5) 10 .
C4 C5 C6 120.8(3) 10 .
C4 C5 C6 120.8(3) . .
C7 C6 C10 124.3(5) . 3_645
C7 C6 C5 118.5(4) . .
C10 C6 C5 117.3(5) 3_645 .
N1 C7 C6 126.3(5) . .
N1 C7 C8 110.0(5) . .
C6 C7 C8 123.7(5) . .
C9 C8 C7 106.8(5) . .
C9 C8 H8 126.6 . .
C7 C8 H8 126.6 . .
C8 C9 C10 107.4(5) . .
C8 C9 H9 126.3 . .
C10 C9 H9 126.3 . .
N1 C10 C6 125.5(5) . 11_665
N1 C10 C9 109.7(4) . .
C6 C10 C9 124.8(5) 11_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 N1 2.007(4) 9_755
Pd1 N1 2.007(4) .
Pd1 N1 2.007(4) 11_665
Pd1 N1 2.007(4) 3_645
Zn1 O2 1.995(7) .
Zn1 O1 2.028(3) 4_565
Zn1 O1 2.028(3) 3_655
Zn1 O1 2.028(3) .
Zn1 O1 2.028(3) 2_665
Zn1 Zn1 2.929(3) 9_665
N1 C7 1.358(6) .
N1 C10 1.365(6) .
O1 C1 1.238(4) .
O2 H2A 0.8500 .
O2 H2B 0.8499 .
C1 O1 1.238(4) 10
C1 C2 1.540(7) .
C2 C3 1.361(5) 10
C2 C3 1.361(5) .
C3 C4 1.381(5) .
C3 H3 0.9300 .
C4 C5 1.369(5) .
C4 H4 0.9300 .
C5 C4 1.369(5) 10
C5 C6 1.503(7) .
C6 C7 1.384(7) .
C6 C10 1.396(7) 3_645
C7 C8 1.432(7) .
C8 C9 1.335(8) .
C8 H8 0.9300 .
C9 C10 1.426(7) .
C9 H9 0.9300 .
C10 C6 1.396(7) 11_665
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 Pd1 N1 C7 0.0 9_755 .
N1 Pd1 N1 C7 180.0 11_665 .
N1 Pd1 N1 C7 0.0 3_645 .
N1 Pd1 N1 C10 0(100) 9_755 .
N1 Pd1 N1 C10 0.0 11_665 .
N1 Pd1 N1 C10 180.0 3_645 .
O2 Zn1 O1 C1 179.8(4) . .
O1 Zn1 O1 C1 80.0(4) 4_565 .
O1 Zn1 O1 C1 -80.5(4) 3_655 .
O1 Zn1 O1 C1 -0.2(4) 2_665 .
Zn1 Zn1 O1 C1 -0.2(4) 9_665 .
Zn1 O1 C1 O1 0.5(9) . 10
Zn1 O1 C1 C2 179.6(3) . .
O1 C1 C2 C3 -1.0(8) 10 10
O1 C1 C2 C3 179.8(5) . 10
O1 C1 C2 C3 -179.8(5) 10 .
O1 C1 C2 C3 1.0(8) . .
C3 C2 C3 C4 0.8(10) 10 .
C1 C2 C3 C4 179.6(5) . .
C2 C3 C4 C5 -0.5(9) . .
C3 C4 C5 C4 0.2(10) . 10
C3 C4 C5 C6 179.7(5) . .
C4 C5 C6 C7 89.7(5) 10 .
C4 C5 C6 C7 -89.7(5) . .
C4 C5 C6 C10 -90.3(5) 10 3_645
C4 C5 C6 C10 90.3(5) . 3_645
C10 N1 C7 C6 180.0 . .
Pd1 N1 C7 C6 0.0 . .
C10 N1 C7 C8 0.0 . .
Pd1 N1 C7 C8 180.0 . .
C10 C6 C7 N1 0.0 3_645 .
C5 C6 C7 N1 180.0 . .
C10 C6 C7 C8 180.0 3_645 .
C5 C6 C7 C8 0.0 . .
N1 C7 C8 C9 0.0 . .
C6 C7 C8 C9 180.0 . .
C7 C8 C9 C10 0.0 . .
C7 N1 C10 C6 180.0 . 11_665
Pd1 N1 C10 C6 0.0 . 11_665
C7 N1 C10 C9 0.0 . .
Pd1 N1 C10 C9 180.0 . .
C8 C9 C10 N1 0.0 . .
C8 C9 C10 C6 180.0 . 11_665
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.042 0.069 0.271 3951.0 186.2
