#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/65/4506594.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_4506594
loop_
_publ_author_name
'Hu, Jin-Song'
'Yao, Xiao-Qiang'
'Zhang, Ming-Dao'
'Qin, Ling'
'Li, Yi-Zhi'
'Guo, Zi-Jian'
'Zheng, He-Gen'
'Xue, Zi-Ling'
_publ_section_title
;
 Syntheses, Structures, and Characteristics of Four New Metal--Organic
 Frameworks Based on Flexible Tetrapyridines and Aromatic
 Polycarboxylate Acids
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3426
_journal_paper_doi               10.1021/cg201362x
_journal_volume                  12
_journal_year                    2012
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C41 H30 N4 O14 Zn2'
_chemical_formula_sum            'C41 H30 N4 O14 Zn2'
_chemical_formula_weight         933.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           3
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2y'
_symmetry_space_group_name_H-M   'P 1 2 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                 104.047(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   10.7263(16)
_cell_length_b                   9.0056(13)
_cell_length_c                   12.9899(19)
_cell_measurement_reflns_used    1654
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.25
_cell_measurement_theta_min      2.78
_cell_volume                     1217.3(3)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SMART (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0716
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5798
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    1.047
_exptl_absorpt_correction_T_max  0.770
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;
;
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.064(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         3876
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0419
_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)+(0.0348P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0880
_reflns_number_gt                3315
_reflns_number_total             3876
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             4506138
_cod_data_source_file            cg201362x_si_002.cif
_cod_data_source_block           2
_cod_original_sg_symbol_Hall     '-P 2y'
_cod_original_sg_symbol_H-M      'P 2'
_cod_database_code               4506594
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
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
C1 C -0.0993(4) -0.7422(6) 0.6506(4) 0.0434(12) Uani 1 1 d .
H1 H -0.1795 -0.7758 0.6132 0.052 Uiso 1 1 calc R
C2 C -0.0949(4) -0.6408(5) 0.7302(3) 0.0404(11) Uani 1 1 d .
H2 H -0.1700 -0.6028 0.7437 0.048 Uiso 1 1 calc R
C3 C 0.0253(4) -0.5963(5) 0.7904(3) 0.0354(11) Uani 1 1 d .
C4 C 0.1308(4) -0.6487(6) 0.7616(4) 0.0504(14) Uani 1 1 d .
H4 H 0.2125 -0.6195 0.7987 0.060 Uiso 1 1 calc R
C5 C 0.1164(4) -0.7432(6) 0.6791(4) 0.0537(14) Uani 1 1 d .
H5 H 0.1899 -0.7745 0.6593 0.064 Uiso 1 1 calc R
C6 C -0.0589(4) -0.4376(6) 0.9042(3) 0.0346(10) Uani 1 1 d .
H6A H -0.1153 -0.5117 0.9227 0.042 Uiso 1 1 calc R
H6B H -0.1081 -0.3773 0.8466 0.042 Uiso 1 1 calc R
C7 C 0.0000 -0.3410(7) 1.0000 0.0348(15) Uani 1 2 d S
C8 C 0.1032(4) -0.2433(5) 0.9715(3) 0.0328(10) Uani 1 1 d .
H8A H 0.1784 -0.3026 0.9703 0.039 Uiso 1 1 calc R
H8B H 0.0709 -0.2003 0.9017 0.039 Uiso 1 1 calc R
C9 C 0.2116(4) -0.0183(5) 1.0303(3) 0.0369(11) Uani 1 1 d .
C10 C 0.2304(4) 0.0989(5) 1.0996(4) 0.0478(13) Uani 1 1 d .
H10 H 0.1912 0.0997 1.1561 0.057 Uiso 1 1 calc R
C11 C 0.3068(4) 0.2143(5) 1.0857(4) 0.0457(12) Uani 1 1 d .
H11 H 0.3192 0.2923 1.1340 0.055 Uiso 1 1 calc R
C12 C 0.3431(5) 0.1086(6) 0.9389(4) 0.0548(15) Uani 1 1 d .
H12 H 0.3810 0.1121 0.8817 0.066 Uiso 1 1 calc R
C13 C 0.2687(5) -0.0125(6) 0.9475(4) 0.0562(15) Uani 1 1 d .
H13 H 0.2576 -0.0890 0.8979 0.067 Uiso 1 1 calc R
C14 C 0.5235(4) 0.5783(5) 0.8567(3) 0.0334(10) Uani 1 1 d .
C15 C 0.4876(4) 0.7043(5) 0.7798(3) 0.0340(10) Uani 1 1 d .
C16 C 0.3610(4) 0.7409(5) 0.7361(3) 0.0343(11) Uani 1 1 d .
H16 H 0.2957 0.6885 0.7557 0.041 Uiso 1 1 calc R
C17 C 0.3308(4) 0.8546(5) 0.6637(3) 0.0369(11) Uani 1 1 d .
C18 C 0.4275(4) 0.9317(5) 0.6329(4) 0.0361(12) Uani 1 1 d .
H18 H 0.4070 1.0076 0.5831 0.043 Uiso 1 1 calc R
C20 C 0.5822(4) 0.7841(5) 0.7509(4) 0.0404(12) Uani 1 1 d .
H20 H 0.6676 0.7623 0.7826 0.048 Uiso 1 1 calc R
C21 C 0.1914(4) 0.8959(6) 0.6168(4) 0.0413(11) Uani 1 1 d .
N1 N 0.0024(3) -0.7948(4) 0.6238(3) 0.0359(9) Uani 1 1 d .
N2 N 0.3644(3) 0.2205(4) 1.0062(3) 0.0382(9) Uani 1 1 d .
O1 O 0.6351(3) 0.5560(4) 0.9013(3) 0.0590(10) Uani 1 1 d .
O2 O 0.4332(3) 0.4965(3) 0.8720(2) 0.0445(8) Uani 1 1 d .
O3 O 0.1721(3) 0.9861(4) 0.5402(2) 0.0455(8) Uani 1 1 d .
O4 O 0.1091(3) 0.8465(5) 0.6546(3) 0.0897(16) Uani 1 1 d .
O6 O 0.1367(3) -0.1289(4) 1.0487(2) 0.0420(7) Uani 1 1 d .
O7 O 0.0455(3) -0.5062(4) 0.8742(3) 0.0461(10) Uani 1 1 d .
Zn1 Zn 0.5000 0.38074(7) 1.0000 0.0334(2) Uani 1 2 d S
Zn2 Zn 0.0000 1.06554(7) 0.5000 0.0325(2) Uani 1 2 d S
C19 C 0.5549(4) 0.8953(6) 0.6765(3) 0.0401(11) Uani 1 1 d .
O5 O 0.6500(3) 0.9706(4) 0.6473(3) 0.0640(11) 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'
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'
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 C1 C2 124.2(4) . .
N1 C1 H1 117.9 . .
C2 C1 H1 117.9 . .
C1 C2 C3 118.1(4) . .
C1 C2 H2 121.0 . .
C3 C2 H2 121.0 . .
O7 C3 C4 117.1(4) . .
O7 C3 C2 125.2(4) . .
C4 C3 C2 117.7(4) . .
C5 C4 C3 119.7(4) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
N1 C5 C4 123.9(4) . .
N1 C5 H5 118.0 . .
C4 C5 H5 118.0 . .
O7 C6 C7 106.0(3) . .
O7 C6 H6A 110.5 . .
C7 C6 H6A 110.5 . .
O7 C6 H6B 110.5 . .
C7 C6 H6B 110.5 . .
H6A C6 H6B 108.7 . .
C6 C7 C6 110.4(5) . 2_557
C6 C7 C8 108.2(2) . .
C6 C7 C8 110.2(2) 2_557 .
C6 C7 C8 110.2(2) . 2_557
C6 C7 C8 108.2(2) 2_557 2_557
C8 C7 C8 109.7(5) . 2_557
O6 C8 C7 108.6(3) . .
O6 C8 H8A 110.0 . .
C7 C8 H8A 110.0 . .
O6 C8 H8B 110.0 . .
C7 C8 H8B 110.0 . .
H8A C8 H8B 108.3 . .
O6 C9 C13 125.1(4) . .
O6 C9 C10 117.1(4) . .
C13 C9 C10 117.8(5) . .
C11 C10 C9 119.8(4) . .
C11 C10 H10 120.1 . .
C9 C10 H10 120.1 . .
N2 C11 C10 123.0(4) . .
N2 C11 H11 118.5 . .
C10 C11 H11 118.5 . .
N2 C12 C13 124.4(5) . .
N2 C12 H12 117.8 . .
C13 C12 H12 117.8 . .
C9 C13 C12 118.4(5) . .
C9 C13 H13 120.8 . .
C12 C13 H13 120.8 . .
O1 C14 O2 122.0(4) . .
O1 C14 C15 120.5(4) . .
O2 C14 C15 117.4(3) . .
C20 C15 C16 118.9(4) . .
C20 C15 C14 119.5(4) . .
C16 C15 C14 121.6(4) . .
C17 C16 C15 120.3(4) . .
C17 C16 H16 119.8 . .
C15 C16 H16 119.8 . .
C16 C17 C18 120.2(4) . .
C16 C17 C21 120.2(4) . .
C18 C17 C21 119.7(4) . .
C19 C18 C17 119.8(4) . .
C19 C18 H18 120.1 . .
C17 C18 H18 120.1 . .
C15 C20 C19 122.0(4) . .
C15 C20 H20 119.0 . .
C19 C20 H20 119.0 . .
O4 C21 O3 124.6(4) . .
O4 C21 C17 119.8(4) . .
O3 C21 C17 115.5(4) . .
C1 N1 C5 116.2(4) . .
C1 N1 Zn2 125.5(3) . 1_535
C5 N1 Zn2 118.2(3) . 1_535
C12 N2 C11 116.5(4) . .
C12 N2 Zn1 121.2(3) . .
C11 N2 Zn1 121.7(3) . .
C14 O2 Zn1 108.0(3) . .
C21 O3 Zn2 114.5(3) . .
C9 O6 C8 118.3(3) . .
C3 O7 C6 120.6(3) . .
O2 Zn1 O2 115.20(19) 2_657 .
O2 Zn1 N2 117.25(14) 2_657 .
O2 Zn1 N2 106.94(13) . .
O2 Zn1 N2 106.94(13) 2_657 2_657
O2 Zn1 N2 117.25(14) . 2_657
N2 Zn1 N2 91.3(2) . 2_657
O3 Zn2 O3 136.5(2) . 2_556
O3 Zn2 N1 100.78(13) . 1_575
O3 Zn2 N1 105.70(14) 2_556 1_575
O3 Zn2 N1 105.70(14) . 2_576
O3 Zn2 N1 100.78(13) 2_556 2_576
N1 Zn2 N1 103.7(2) 1_575 2_576
O5 C19 C20 121.1(4) . .
O5 C19 C18 120.2(4) . .
C20 C19 C18 118.7(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.311(5) .
C1 C2 1.372(6) .
C1 H1 0.9300 .
C2 C3 1.395(5) .
C2 H2 0.9300 .
C3 O7 1.333(5) .
C3 C4 1.359(6) .
C4 C5 1.348(6) .
C4 H4 0.9300 .
C5 N1 1.342(5) .
C5 H5 0.9300 .
C6 O7 1.414(5) .
C6 C7 1.523(5) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C6 1.523(5) 2_557
C7 C8 1.528(5) .
C7 C8 1.528(5) 2_557
C8 O6 1.422(5) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 O6 1.337(5) .
C9 C13 1.363(6) .
C9 C10 1.370(6) .
C10 C11 1.363(6) .
C10 H10 0.9300 .
C11 N2 1.326(6) .
C11 H11 0.9300 .
C12 N2 1.317(6) .
C12 C13 1.372(6) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 O1 1.213(5) .
C14 O2 1.271(5) .
C14 C15 1.499(6) .
C15 C20 1.368(6) .
C15 C16 1.379(5) .
C16 C17 1.374(6) .
C16 H16 0.9300 .
C17 C18 1.386(6) .
C17 C21 1.518(6) .
C18 C19 1.385(6) .
C18 H18 0.9300 .
C20 C19 1.374(6) .
C20 H20 0.9300 .
C21 O4 1.195(5) .
C21 O3 1.262(5) .
N1 Zn2 2.036(4) 1_535
N2 Zn1 2.065(3) .
O2 Zn1 1.945(3) .
O3 Zn2 1.930(3) .
Zn1 O2 1.945(3) 2_657
Zn1 N2 2.065(3) 2_657
Zn2 O3 1.930(3) 2_556
Zn2 N1 2.036(4) 1_575
Zn2 N1 2.036(4) 2_576
C19 O5 1.354(5) .
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 0.493 0.513 0.500 278.1 74.5
