#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:44:53 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179594 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/58/4505898.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_4505898
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 H18 N2 O4 Zn'
_chemical_formula_weight         463.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 99.4030(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5502(2)
_cell_length_b                   20.0981(4)
_cell_length_c                   12.8744(3)
_cell_measurement_reflns_used    9221
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.41
_cell_volume                     2182.65(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29537
_diffrn_reflns_theta_full        28.43
_diffrn_reflns_theta_max         28.43
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    1.158
_exptl_absorpt_correction_T_max  0.8832
_exptl_absorpt_correction_T_min  0.7529
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5323
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0410P)²+0.7833P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0822
_reflns_number_gt                4188
_reflns_number_total             5323
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201432w_si_001.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      P2(1)/c
_cod_database_code               4505898
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-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
Zn1 Zn 0.14958(2) 0.577761(10) 0.521418(16) 0.02962(7) Uani 1 1 d .
C1 C 0.3831(2) 0.54232(9) 0.67739(14) 0.0327(4) Uani 1 1 d .
C2 C 0.4988(2) 0.49888(10) 0.74439(16) 0.0418(4) Uani 1 1 d .
H2A H 0.5201 0.4573 0.7181 0.050 Uiso 1 1 calc R
C3 C 0.5726(2) 0.51535(10) 0.83801(16) 0.0427(5) Uani 1 1 d .
H3A H 0.5500 0.5573 0.8621 0.051 Uiso 1 1 calc R
C4 C 0.6873(2) 0.47520(10) 0.90979(15) 0.0401(4) Uani 1 1 d .
C5 C 0.7400(3) 0.41301(11) 0.88189(18) 0.0527(6) Uani 1 1 d .
H5A H 0.7011 0.3954 0.8159 0.063 Uiso 1 1 calc R
C6 C 0.7461(2) 0.49978(10) 1.00914(15) 0.0411(4) Uani 1 1 d .
H6A H 0.7112 0.5410 1.0287 0.049 Uiso 1 1 calc R
C7 C 0.8485(3) 0.37754(12) 0.95062(19) 0.0618(7) Uani 1 1 d .
H7A H 0.8833 0.3363 0.9309 0.074 Uiso 1 1 calc R
C8 C 0.9067(3) 0.40318(12) 1.04975(18) 0.0524(6) Uani 1 1 d .
H8A H 0.9803 0.3789 1.0958 0.063 Uiso 1 1 calc R
C9 C 0.8560(2) 0.46462(10) 1.08071(15) 0.0399(4) Uani 1 1 d .
C10 C 0.9204(2) 0.49050(10) 1.18573(15) 0.0412(4) Uani 1 1 d .
H10A H 0.9929 0.4634 1.2278 0.049 Uiso 1 1 calc R
C11 C 0.8873(2) 0.54743(11) 1.22702(15) 0.0417(5) Uani 1 1 d .
H11A H 0.8132 0.5747 1.1866 0.050 Uiso 1 1 calc R
C12 C 0.9585(2) 0.57177(9) 1.33281(15) 0.0339(4) Uani 1 1 d .
C13 C 0.2489(2) 0.70839(10) 0.42934(16) 0.0401(4) Uani 1 1 d .
H13A H 0.1508 0.7236 0.4415 0.048 Uiso 1 1 calc R
C14 C 0.4380(2) 0.62682(9) 0.44476(14) 0.0344(4) Uani 1 1 d .
H14A H 0.4732 0.5849 0.4687 0.041 Uiso 1 1 calc R
C15 C 0.3402(2) 0.74999(10) 0.37945(17) 0.0421(5) Uani 1 1 d .
H15A H 0.3043 0.7926 0.3598 0.051 Uiso 1 1 calc R
C16 C 0.5354(2) 0.66514(9) 0.39404(15) 0.0370(4) Uani 1 1 d .
H16A H 0.6335 0.6489 0.3837 0.044 Uiso 1 1 calc R
C17 C 0.4865(2) 0.72842(9) 0.35821(15) 0.0352(4) Uani 1 1 d .
C18 C 0.5786(2) 0.77085(10) 0.29789(16) 0.0406(5) Uani 1 1 d .
H18A H 0.5362 0.8120 0.2754 0.049 Uiso 1 1 calc R
O1 O 0.36197(18) 0.59997(7) 0.70297(12) 0.0468(3) Uani 1 1 d .
O2 O 0.31000(14) 0.51533(6) 0.59270(10) 0.0341(3) Uani 1 1 d .
O3 O 1.04262(16) 0.53121(6) 1.39565(10) 0.0379(3) Uani 1 1 d .
O4 O 0.93630(18) 0.63013(7) 1.35612(12) 0.0487(4) Uani 1 1 d .
N1 N 0.29453(17) 0.64701(7) 0.46128(12) 0.0318(3) Uani 1 1 d .
C19 C 0.7174(2) 0.75450(10) 0.27339(16) 0.0411(5) Uani 1 1 d .
H19A H 0.7594 0.7137 0.2978 0.049 Uiso 1 1 calc R
C20 C 0.8116(2) 0.79447(9) 0.21142(15) 0.0344(4) Uani 1 1 d .
C21 C 0.9670(2) 0.77598(9) 0.20748(16) 0.0393(4) Uani 1 1 d .
H21A H 1.0083 0.7374 0.2412 0.047 Uiso 1 1 calc R
C22 C 0.7557(2) 0.85131(9) 0.15585(16) 0.0367(4) Uani 1 1 d .
H22A H 0.6524 0.8658 0.1560 0.044 Uiso 1 1 calc R
C23 C 1.0596(2) 0.81448(9) 0.15392(15) 0.0361(4) Uani 1 1 d .
H23A H 1.1645 0.8020 0.1546 0.043 Uiso 1 1 calc R
C24 C 0.8539(2) 0.88606(9) 0.10065(15) 0.0330(4) Uani 1 1 d .
H24A H 0.8133 0.9229 0.0616 0.040 Uiso 1 1 calc R
N2 N 1.00569(16) 0.86908(7) 0.10078(11) 0.0292(3) 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
O3 Zn1 O2 106.01(5) 1_454 .
O3 Zn1 N2 115.33(6) 1_454 4_476
O2 Zn1 N2 122.29(5) . 4_476
O3 Zn1 N1 103.65(6) 1_454 .
O2 Zn1 N1 100.74(6) . .
N2 Zn1 N1 106.29(6) 4_476 .
O1 C1 O2 123.68(17) . .
O1 C1 C2 120.84(17) . .
O2 C1 C2 115.47(17) . .
C3 C2 C1 124.17(19) . .
C3 C2 H2A 117.9 . .
C1 C2 H2A 117.9 . .
C2 C3 C4 127.6(2) . .
C2 C3 H3A 116.2 . .
C4 C3 H3A 116.2 . .
C6 C4 C5 118.23(19) . .
C6 C4 C3 119.16(18) . .
C5 C4 C3 122.61(18) . .
C7 C5 C4 120.8(2) . .
C7 C5 H5A 119.6 . .
C4 C5 H5A 119.6 . .
C4 C6 C9 122.15(19) . .
C4 C6 H6A 118.9 . .
C9 C6 H6A 118.9 . .
C5 C7 C8 120.1(2) . .
C5 C7 H7A 119.9 . .
C8 C7 H7A 119.9 . .
C9 C8 C7 120.8(2) . .
C9 C8 H8A 119.6 . .
C7 C8 H8A 119.6 . .
C8 C9 C6 117.94(19) . .
C8 C9 C10 119.46(18) . .
C6 C9 C10 122.60(19) . .
C11 C10 C9 127.50(19) . .
C11 C10 H10A 116.2 . .
C9 C10 H10A 116.2 . .
C10 C11 C12 125.28(18) . .
C10 C11 H11A 117.4 . .
C12 C11 H11A 117.4 . .
O4 C12 O3 122.93(18) . .
O4 C12 C11 118.79(17) . .
O3 C12 C11 118.27(17) . .
N1 C13 C15 123.08(17) . .
N1 C13 H13A 118.5 . .
C15 C13 H13A 118.5 . .
N1 C14 C16 123.11(17) . .
N1 C14 H14A 118.4 . .
C16 C14 H14A 118.4 . .
C13 C15 C17 119.99(17) . .
C13 C15 H15A 120.0 . .
C17 C15 H15A 120.0 . .
C14 C16 C17 119.76(16) . .
C14 C16 H16A 120.1 . .
C17 C16 H16A 120.1 . .
C15 C17 C16 116.69(16) . .
C15 C17 C18 120.01(17) . .
C16 C17 C18 123.27(16) . .
C19 C18 C17 124.32(18) . .
C19 C18 H18A 117.8 . .
C17 C18 H18A 117.8 . .
C1 O2 Zn1 109.34(11) . .
C12 O3 Zn1 110.80(12) . 1_656
C13 N1 C14 117.28(15) . .
C13 N1 Zn1 124.46(12) . .
C14 N1 Zn1 117.98(12) . .
C18 C19 C20 126.23(18) . .
C18 C19 H19A 116.9 . .
C20 C19 H19A 116.9 . .
C21 C20 C22 116.85(16) . .
C21 C20 C19 119.23(16) . .
C22 C20 C19 123.92(16) . .
C23 C21 C20 120.13(17) . .
C23 C21 H21A 119.9 . .
C20 C21 H21A 119.9 . .
C24 C22 C20 119.69(17) . .
C24 C22 H22A 120.2 . .
C20 C22 H22A 120.2 . .
N2 C23 C21 122.86(17) . .
N2 C23 H23A 118.6 . .
C21 C23 H23A 118.6 . .
N2 C24 C22 122.83(16) . .
N2 C24 H24A 118.6 . .
C22 C24 H24A 118.6 . .
C23 N2 C24 117.55(15) . .
C23 N2 Zn1 120.31(12) . 4_675
C24 N2 Zn1 122.13(11) . 4_675
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 1.9621(13) 1_454
Zn1 O2 1.9715(12) .
Zn1 N2 2.0272(14) 4_476
Zn1 N1 2.0944(14) .
C1 O1 1.226(2) .
C1 O2 1.285(2) .
C1 C2 1.485(3) .
C2 C3 1.308(3) .
C2 H2A 0.9300 .
C3 C4 1.473(3) .
C3 H3A 0.9300 .
C4 C6 1.387(3) .
C4 C5 1.395(3) .
C5 C7 1.373(3) .
C5 H5A 0.9300 .
C6 C9 1.396(3) .
C6 H6A 0.9300 .
C7 C8 1.391(3) .
C7 H7A 0.9300 .
C8 C9 1.388(3) .
C8 H8A 0.9300 .
C9 C10 1.469(3) .
C10 C11 1.312(3) .
C10 H10A 0.9300 .
C11 C12 1.481(3) .
C11 H11A 0.9300 .
C12 O4 1.233(2) .
C12 O3 1.283(2) .
C13 N1 1.338(2) .
C13 C15 1.373(3) .
C13 H13A 0.9300 .
C14 N1 1.341(2) .
C14 C16 1.375(2) .
C14 H14A 0.9300 .
C15 C17 1.393(3) .
C15 H15A 0.9300 .
C16 C17 1.393(3) .
C16 H16A 0.9300 .
C17 C18 1.466(2) .
C18 C19 1.318(3) .
C18 H18A 0.9300 .
O3 Zn1 1.9621(12) 1_656
C19 C20 1.463(2) .
C19 H19A 0.9300 .
C20 C21 1.388(2) .
C20 C22 1.391(3) .
C21 C23 1.371(3) .
C21 H21A 0.9300 .
C22 C24 1.376(2) .
C22 H22A 0.9300 .
C23 N2 1.335(2) .
C23 H23A 0.9300 .
C24 N2 1.342(2) .
C24 H24A 0.9300 .
N2 Zn1 2.0272(14) 4_675
