#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:44:53 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179594 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/58/4505899.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_4505899
loop_
_publ_author_name
'Sun, Qian'
'Wang, Yan-Qin'
'Cheng, Ai-Ling'
'Wang, Kun'
'Gao, En-Qing'
_publ_section_title
;
 Entangled Metal--Organic Frameworks ofm-Phenylenediacrylate Modulated by
 Bis(pyridyl) Ligands
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2234
_journal_paper_doi               10.1021/cg201432w
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C24 H20 N2 O4 Zn'
_chemical_formula_weight         465.79
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.698(17)
_cell_angle_beta                 99.844(17)
_cell_angle_gamma                101.204(17)
_cell_formula_units_Z            2
_cell_length_a                   8.605(11)
_cell_length_b                   11.526(14)
_cell_length_c                   12.862(16)
_cell_measurement_reflns_used    604
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.325
_cell_measurement_theta_min      2.725
_cell_volume                     1101(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0678
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4519
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    1.148
_exptl_absorpt_correction_T_max  0.8746
_exptl_absorpt_correction_T_min  0.7246
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.865
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         3786
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.865
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0513
_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)+(0.1142P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1517
_reflns_number_gt                2847
_reflns_number_total             3786
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201432w_si_003.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4505899
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
Zn1 Zn 0.64485(6) 0.30929(5) 0.39458(4) 0.0349(2) Uani 1 1 d .
C1 C 0.8626(5) 0.3965(5) 0.6043(4) 0.0408(10) Uani 1 1 d .
C2 C 0.9735(6) 0.4894(5) 0.7228(4) 0.0559(13) Uani 1 1 d .
H2A H 0.9890 0.5792 0.7456 0.067 Uiso 1 1 calc R
C3 C 1.0512(6) 0.4581(5) 0.7981(4) 0.0540(13) Uani 1 1 d .
H3A H 1.0332 0.3678 0.7741 0.065 Uiso 1 1 calc R
C4 C 1.1632(6) 0.5448(5) 0.9154(4) 0.0528(13) Uani 1 1 d .
C5 C 1.2052(9) 0.6819(6) 0.9633(6) 0.088(2) Uani 1 1 d .
H5A H 1.1605 0.7215 0.9200 0.106 Uiso 1 1 calc R
C6 C 1.3119(11) 0.7597(7) 1.0742(7) 0.118(3) Uani 1 1 d .
H6A H 1.3392 0.8515 1.1055 0.142 Uiso 1 1 calc R
C7 C 1.3793(10) 0.7019(6) 1.1398(6) 0.105(3) Uani 1 1 d .
H7A H 1.4528 0.7556 1.2142 0.126 Uiso 1 1 calc R
C8 C 1.2329(6) 0.4925(5) 0.9843(4) 0.0551(13) Uani 1 1 d .
H8A H 1.2071 0.4009 0.9537 0.066 Uiso 1 1 calc R
C9 C 1.3402(7) 0.5699(5) 1.0976(5) 0.0610(14) Uani 1 1 d .
C10 C 1.4122(7) 0.5083(6) 1.1685(5) 0.0646(15) Uani 1 1 d .
H10A H 1.4944 0.5660 1.2380 0.077 Uiso 1 1 calc R
C11 C 1.3748(7) 0.3856(5) 1.1456(5) 0.0632(15) Uani 1 1 d .
H11A H 1.2958 0.3261 1.0750 0.076 Uiso 1 1 calc R
C12 C 1.4464(6) 0.3304(5) 1.2217(4) 0.0429(11) Uani 1 1 d .
C13 C 0.9213(5) 0.2205(5) 0.3173(4) 0.0428(11) Uani 1 1 d .
H13A H 0.9822 0.2914 0.3897 0.051 Uiso 1 1 calc R
C14 C 0.6724(6) 0.0832(5) 0.1859(4) 0.0510(12) Uani 1 1 d .
H14A H 0.5578 0.0593 0.1658 0.061 Uiso 1 1 calc R
C15 C 0.7463(6) 0.0094(5) 0.1085(4) 0.0542(13) Uani 1 1 d .
H15A H 0.6831 -0.0642 0.0385 0.065 Uiso 1 1 calc R
C16 C 1.0041(6) 0.1528(5) 0.2428(4) 0.0479(12) Uani 1 1 d .
H16A H 1.1188 0.1794 0.2648 0.058 Uiso 1 1 calc R
C17 C 0.9187(6) 0.0461(5) 0.1361(4) 0.0456(11) Uani 1 1 d .
C18 C 1.0013(8) -0.0237(6) 0.0467(5) 0.0542(13) Uani 1 1 d D
H18A H 1.102(3) -0.004(5) 0.084(4) 0.056(16) Uiso 1 1 d D
H18B H 0.959(6) -0.106(2) 0.020(4) 0.062(18) Uiso 1 1 d D
C19 C 0.0806(7) 0.0338(7) 0.5497(6) 0.0640(16) Uani 1 1 d .
H19A H 0.103(8) -0.050(6) 0.557(5) 0.09(2) Uiso 1 1 d .
H19B H 0.063(8) 0.106(6) 0.615(6) 0.09(2) Uiso 1 1 d .
C20 C 0.2137(6) 0.0995(5) 0.5112(4) 0.0482(12) Uani 1 1 d .
C21 C 0.2532(6) 0.2310(5) 0.5405(4) 0.0488(12) Uani 1 1 d .
H21A H 0.1975 0.2840 0.5857 0.059 Uiso 1 1 calc R
C22 C 0.2983(7) 0.0248(5) 0.4417(6) 0.0652(16) Uani 1 1 d .
H22A H 0.2731 -0.0659 0.4175 0.078 Uiso 1 1 calc R
C23 C 0.4201(6) 0.0872(5) 0.4093(5) 0.0577(14) Uani 1 1 d .
H23A H 0.4784 0.0364 0.3648 0.069 Uiso 1 1 calc R
C24 C 0.3756(6) 0.2855(5) 0.5030(4) 0.0460(11) Uani 1 1 d .
H24A H 0.4009 0.3757 0.5246 0.055 Uiso 1 1 calc R
O1 O 0.8365(5) 0.2767(4) 0.5699(3) 0.0647(10) Uani 1 1 d .
O2 O 0.8009(4) 0.4476(3) 0.5430(3) 0.0463(8) Uani 1 1 d .
O3 O 1.5603(4) 0.4070(3) 1.3134(3) 0.0478(8) Uani 1 1 d .
O4 O 1.3906(5) 0.2076(4) 1.1863(3) 0.0603(9) Uani 1 1 d .
N2 N 0.7572(4) 0.1890(3) 0.2901(3) 0.0380(8) Uani 1 1 d .
N1 N 0.4596(4) 0.2151(3) 0.4373(3) 0.0369(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'
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'
N N 0.0061 0.0033 '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
O2 Zn1 O3 104.41(17) . 1_454
O2 Zn1 N1 107.08(16) . .
O3 Zn1 N1 109.87(16) 1_454 .
O2 Zn1 N2 112.12(17) . .
O3 Zn1 N2 107.99(16) 1_454 .
N1 Zn1 N2 114.87(16) . .
O1 C1 O2 123.9(4) . .
O1 C1 C2 119.7(4) . .
O2 C1 C2 116.5(4) . .
C3 C2 C1 126.3(5) . .
C3 C2 H2A 116.8 . .
C1 C2 H2A 116.8 . .
C2 C3 C4 128.9(5) . .
C2 C3 H3A 115.6 . .
C4 C3 H3A 115.6 . .
C8 C4 C5 116.8(5) . .
C8 C4 C3 120.5(5) . .
C5 C4 C3 122.7(5) . .
C6 C5 C4 120.6(6) . .
C6 C5 H5A 119.7 . .
C4 C5 H5A 119.7 . .
C5 C6 C7 120.2(6) . .
C5 C6 H6A 119.9 . .
C7 C6 H6A 119.9 . .
C9 C7 C6 121.1(6) . .
C9 C7 H7A 119.4 . .
C6 C7 H7A 119.4 . .
C4 C8 C9 123.4(5) . .
C4 C8 H8A 118.3 . .
C9 C8 H8A 118.3 . .
C7 C9 C8 117.8(5) . .
C7 C9 C10 120.9(5) . .
C8 C9 C10 121.3(5) . .
C11 C10 C9 128.1(5) . .
C11 C10 H10A 116.0 . .
C9 C10 H10A 116.0 . .
C10 C11 C12 125.8(5) . .
C10 C11 H11A 117.1 . .
C12 C11 H11A 117.1 . .
O3 C12 O4 124.9(4) . .
O3 C12 C11 118.3(5) . .
O4 C12 C11 116.7(4) . .
N2 C13 C16 122.7(4) . .
N2 C13 H13A 118.6 . .
C16 C13 H13A 118.6 . .
N2 C14 C15 123.4(4) . .
N2 C14 H14A 118.3 . .
C15 C14 H14A 118.3 . .
C14 C15 C17 119.0(5) . .
C14 C15 H15A 120.5 . .
C17 C15 H15A 120.5 . .
C13 C16 C17 120.4(4) . .
C13 C16 H16A 119.8 . .
C17 C16 H16A 119.8 . .
C16 C17 C15 117.3(4) . .
C16 C17 C18 122.8(5) . .
C15 C17 C18 119.7(5) . .
C17 C18 C18 112.2(6) . 2_755
C17 C18 H18A 107(3) . .
C18 C18 H18A 107(3) 2_755 .
C17 C18 H18B 108(4) . .
C18 C18 H18B 114(4) 2_755 .
H18A C18 H18B 108(5) . .
C20 C19 C19 110.2(6) . 2_556
C20 C19 H19A 112(3) . .
C19 C19 H19A 99(4) 2_556 .
C20 C19 H19B 105(4) . .
C19 C19 H19B 108(4) 2_556 .
H19A C19 H19B 122(5) . .
C21 C20 C22 117.6(4) . .
C21 C20 C19 122.5(5) . .
C22 C20 C19 119.9(5) . .
C20 C21 C24 119.9(4) . .
C20 C21 H21A 120.0 . .
C24 C21 H21A 120.0 . .
C23 C22 C20 118.8(5) . .
C23 C22 H22A 120.6 . .
C20 C22 H22A 120.6 . .
N1 C23 C22 124.1(5) . .
N1 C23 H23A 117.9 . .
C22 C23 H23A 117.9 . .
N1 C24 C21 123.2(4) . .
N1 C24 H24A 118.4 . .
C21 C24 H24A 118.4 . .
C1 O2 Zn1 110.3(3) . .
C12 O3 Zn1 111.0(3) . 1_656
C13 N2 C14 117.2(4) . .
C13 N2 Zn1 120.1(3) . .
C14 N2 Zn1 122.4(3) . .
C23 N1 C24 116.3(4) . .
C23 N1 Zn1 124.3(3) . .
C24 N1 Zn1 119.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.958(3) .
Zn1 O3 1.972(3) 1_454
Zn1 N1 2.032(4) .
Zn1 N2 2.032(4) .
C1 O1 1.228(6) .
C1 O2 1.265(5) .
C1 C2 1.475(7) .
C2 C3 1.291(7) .
C2 H2A 0.9300 .
C3 C4 1.456(7) .
C3 H3A 0.9300 .
C4 C8 1.377(7) .
C4 C5 1.388(8) .
C5 C6 1.373(9) .
C5 H5A 0.9300 .
C6 C7 1.388(9) .
C6 H6A 0.9300 .
C7 C9 1.341(8) .
C7 H7A 0.9300 .
C8 C9 1.395(7) .
C8 H8A 0.9300 .
C9 C10 1.488(7) .
C10 C11 1.283(8) .
C10 H10A 0.9300 .
C11 C12 1.479(6) .
C11 H11A 0.9300 .
C12 O3 1.250(6) .
C12 O4 1.259(6) .
C13 N2 1.334(6) .
C13 C16 1.372(6) .
C13 H13A 0.9300 .
C14 N2 1.350(6) .
C14 C15 1.366(6) .
C14 H14A 0.9300 .
C15 C17 1.400(7) .
C15 H15A 0.9300 .
C16 C17 1.372(7) .
C16 H16A 0.9300 .
C17 C18 1.495(7) .
C18 C18 1.506(11) 2_755
C18 H18A 0.854(19) .
C18 H18B 0.843(19) .
C19 C20 1.514(7) .
C19 C19 1.529(12) 2_556
C19 H19A 1.05(6) .
C19 H19B 0.98(6) .
C20 C21 1.360(7) .
C20 C22 1.384(7) .
C21 C24 1.376(6) .
C21 H21A 0.9300 .
C22 C23 1.373(7) .
C22 H22A 0.9300 .
C23 N1 1.325(6) .
C23 H23A 0.9300 .
C24 N1 1.334(6) .
C24 H24A 0.9300 .
O3 Zn1 1.972(3) 1_656
