#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:49:15 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180357 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/26/7202667.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_7202667
loop_
_publ_author_name
'Duan, Xianying'
'Li, Yizhi'
'Su, Yang'
'Zang, Shuangquan'
'Zhu, Chengjian'
'Meng, Qingjin'
_publ_section_title
;
 Syntheses and solid state structures of hybrid d10 metal--organic
 frameworks based on methylenediisophthalic acid (H4MDIP)
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              758
_journal_paper_doi               10.1039/b618613k
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         'C22 H14 N O8 Zn'
_chemical_formula_sum            'C22 H14 N O8 Zn'
_chemical_formula_weight         485.71
_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                77.077(3)
_cell_angle_beta                 84.154(3)
_cell_angle_gamma                70.740(3)
_cell_formula_units_Z            2
_cell_length_a                   8.2675(16)
_cell_length_b                   11.014(2)
_cell_length_c                   11.281(2)
_cell_measurement_reflns_used    2262
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.675
_cell_measurement_theta_min      2.436
_cell_volume                     944.7(3)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_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  0.0603
_diffrn_reflns_av_sigmaI/netI    0.0714
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5090
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    1.355
_exptl_absorpt_correction_T_max  0.783
_exptl_absorpt_correction_T_min  0.670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             494
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3627
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0461P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0957
_reflns_number_gt                2934
_reflns_number_total             3627
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b618613k.txt
_cod_data_source_block           1
_cod_original_cell_volume        944.8(3)
_cod_database_code               7202667
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1658(4) 0.2044(3) 0.7694(3) 0.0153(6) Uani 1 1 d . . .
C2 C 0.0806(4) 0.2259(3) 0.6631(3) 0.0160(6) Uani 1 1 d . . .
H2 H -0.0180 0.2020 0.6669 0.019 Uiso 1 1 calc R . .
C3 C 0.1375(4) 0.2811(3) 0.5530(3) 0.0167(6) Uani 1 1 d . . .
C4 C 0.2852(4) 0.3197(3) 0.5463(3) 0.0164(6) Uani 1 1 d . . .
H4 H 0.3246 0.3577 0.4717 0.020 Uiso 1 1 calc R . .
C5 C 0.3719(4) 0.3007(3) 0.6522(3) 0.0160(6) Uani 1 1 d . . .
C6 C 0.3119(4) 0.2435(3) 0.7628(3) 0.0152(6) Uani 1 1 d . . .
H6 H 0.3695 0.2311 0.8334 0.018 Uiso 1 1 calc R . .
C7 C 0.5310(4) 0.3412(3) 0.6472(3) 0.0186(7) Uani 1 1 d . . .
H7A H 0.5554 0.3776 0.5633 0.022 Uiso 1 1 calc R . .
H7B H 0.6273 0.2637 0.6743 0.022 Uiso 1 1 calc R . .
C8 C 0.5156(4) 0.4417(3) 0.7246(3) 0.0154(6) Uani 1 1 d . . .
C9 C 0.3613(4) 0.5398(3) 0.7369(3) 0.0167(7) Uani 1 1 d . . .
H9 H 0.2642 0.5420 0.7003 0.020 Uiso 1 1 calc R . .
C10 C 0.3505(4) 0.6347(3) 0.8031(3) 0.0152(6) Uani 1 1 d . . .
C11 C 0.4938(4) 0.6314(3) 0.8605(3) 0.0153(6) Uani 1 1 d . . .
H11 H 0.4874 0.6956 0.9038 0.018 Uiso 1 1 calc R . .
C12 C 0.6460(4) 0.5308(3) 0.8522(3) 0.0153(6) Uani 1 1 d . . .
C13 C 0.6570(4) 0.4373(3) 0.7843(3) 0.0160(6) Uani 1 1 d . . .
H13 H 0.7603 0.3709 0.7789 0.019 Uiso 1 1 calc R . .
C14 C 0.0985(4) 0.1413(3) 0.8861(3) 0.0163(6) Uani 1 1 d . . .
C15 C 0.0421(4) 0.2920(3) 0.4441(3) 0.0176(7) Uani 1 1 d . . .
C16 C 0.1827(4) 0.7371(3) 0.8184(3) 0.0159(6) Uani 1 1 d . . .
C17 C 0.8026(4) 0.5188(3) 0.9157(3) 0.0160(6) Uani 1 1 d . . .
C18 C -0.1935(4) 0.0216(3) 0.6174(3) 0.0176(7) Uani 1 1 d . . .
H18 H -0.0957 0.0469 0.5982 0.021 Uiso 1 1 calc R . .
C19 C -0.2972(4) 0.0350(3) 0.5242(3) 0.0175(7) Uani 1 1 d . . .
H19 H -0.2705 0.0706 0.4448 0.021 Uiso 1 1 calc R . .
C20 C -0.4431(4) -0.0053(3) 0.5494(3) 0.0138(6) Uani 1 1 d . . .
C21 C -0.4757(4) -0.0564(3) 0.6710(3) 0.0184(7) Uani 1 1 d . . .
H21 H -0.5704 -0.0853 0.6924 0.022 Uiso 1 1 calc R . .
C22 C -0.3669(4) -0.0639(3) 0.7593(3) 0.0198(7) Uani 1 1 d . . .
H22 H -0.3920 -0.0969 0.8398 0.024 Uiso 1 1 calc R . .
N1 N -0.2257(3) -0.0258(2) 0.7343(2) 0.0139(5) Uani 1 1 d . . .
O1 O -0.0374(3) 0.11203(19) 0.88345(19) 0.0163(5) Uani 1 1 d . . .
O2 O 0.1774(3) 0.12150(19) 0.98228(18) 0.0173(5) Uani 1 1 d . . .
O3 O -0.0807(3) 0.2528(2) 0.4519(2) 0.0250(5) Uani 1 1 d . . .
O4 O 0.1033(3) 0.3454(2) 0.34009(19) 0.0256(5) Uani 1 1 d . . .
H101 H 0.0462 0.3472 0.2840 0.038 Uiso 1 1 d R . .
O5 O 0.9379(3) 0.43169(19) 0.90678(19) 0.0190(5) Uani 1 1 d . . .
O6 O 0.7790(3) 0.6090(2) 0.9803(2) 0.0207(5) Uani 1 1 d . . .
H102 H 0.8706 0.6023 1.0072 0.025 Uiso 1 1 calc R . .
O7 O 0.1843(3) 0.8501(2) 0.8280(2) 0.0193(5) Uani 1 1 d . . .
O8 O 0.0455(3) 0.7098(2) 0.82655(19) 0.0176(5) Uani 1 1 d . . .
Zn1 Zn -0.05795(4) -0.06005(3) 0.86915(3) 0.01428(12) 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
_geom_angle_publ_flag
C2 C1 C6 118.5(3) . . ?
C2 C1 C14 119.0(3) . . ?
C6 C1 C14 122.4(3) . . ?
C3 C2 C1 121.8(3) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C2 C3 C4 119.6(3) . . ?
C2 C3 C15 117.2(3) . . ?
C4 C3 C15 123.2(3) . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C6 C5 C4 119.6(3) . . ?
C6 C5 C7 119.9(3) . . ?
C4 C5 C7 120.5(3) . . ?
C5 C6 C1 120.8(3) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
C5 C7 C8 113.7(3) . . ?
C5 C7 H7A 108.8 . . ?
C8 C7 H7A 108.8 . . ?
C5 C7 H7B 108.8 . . ?
C8 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C13 C8 C9 118.5(3) . . ?
C13 C8 C7 120.3(3) . . ?
C9 C8 C7 121.3(3) . . ?
C10 C9 C8 120.8(3) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 120.4(3) . . ?
C9 C10 C16 120.1(3) . . ?
C11 C10 C16 119.4(3) . . ?
C12 C11 C10 118.9(3) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C11 C12 C13 120.6(3) . . ?
C11 C12 C17 121.5(3) . . ?
C13 C12 C17 117.9(3) . . ?
C12 C13 C8 120.8(3) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
O2 C14 O1 123.5(3) . . ?
O2 C14 C1 118.6(3) . . ?
O1 C14 C1 117.9(3) . . ?
O3 C15 O4 123.7(3) . . ?
O3 C15 C3 121.8(3) . . ?
O4 C15 C3 114.6(3) . . ?
O8 C16 O7 121.6(3) . . ?
O8 C16 C10 120.2(3) . . ?
O7 C16 C10 118.1(3) . . ?
O8 C16 Zn1 73.53(17) . 1_565 ?
O7 C16 Zn1 48.20(14) . 1_565 ?
C10 C16 Zn1 165.0(2) . 1_565 ?
O5 C17 O6 124.5(3) . . ?
O5 C17 C12 121.8(3) . . ?
O6 C17 C12 113.7(3) . . ?
N1 C18 C19 123.6(3) . . ?
N1 C18 H18 118.2 . . ?
C19 C18 H18 118.2 . . ?
C18 C19 C20 119.7(3) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C21 C20 C19 116.7(3) . . ?
C21 C20 C20 121.9(3) . 2_456 ?
C19 C20 C20 121.3(3) . 2_456 ?
C22 C21 C20 119.8(3) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
N1 C22 C21 123.2(3) . . ?
N1 C22 H22 118.4 . . ?
C21 C22 H22 118.4 . . ?
C18 N1 C22 116.9(2) . . ?
C18 N1 Zn1 122.7(2) . . ?
C22 N1 Zn1 120.1(2) . . ?
C14 O1 Zn1 128.12(19) . . ?
C14 O2 Zn1 113.94(19) . 2_557 ?
C15 O4 H101 109.5 . . ?
C17 O6 H102 109.5 . . ?
C16 O7 Zn1 103.04(18) . 1_565 ?
O2 Zn1 O7 123.19(9) 2_557 1_545 ?
O2 Zn1 O1 106.85(9) 2_557 . ?
O7 Zn1 O1 99.05(8) 1_545 . ?
O2 Zn1 N1 103.84(9) 2_557 . ?
O7 Zn1 N1 114.62(9) 1_545 . ?
O1 Zn1 N1 108.34(9) . . ?
O2 Zn1 C16 107.00(9) 2_557 1_545 ?
O7 Zn1 C16 28.76(9) 1_545 1_545 ?
O1 Zn1 C16 127.81(9) . 1_545 ?
N1 Zn1 C16 100.64(9) . 1_545 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.388(4) . ?
C1 C6 1.401(4) . ?
C1 C14 1.491(4) . ?
C2 C3 1.366(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.410(4) . ?
C3 C15 1.488(4) . ?
C4 C5 1.396(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.389(4) . ?
C5 C7 1.514(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.523(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C13 1.390(4) . ?
C8 C9 1.391(4) . ?
C9 C10 1.390(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.394(4) . ?
C10 C16 1.494(4) . ?
C11 C12 1.387(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.390(4) . ?
C12 C17 1.496(4) . ?
C13 H13 0.9300 . ?
C14 O2 1.262(3) . ?
C14 O1 1.272(3) . ?
C15 O3 1.216(4) . ?
C15 O4 1.321(4) . ?
C16 O8 1.256(3) . ?
C16 O7 1.277(4) . ?
C16 Zn1 2.585(3) 1_565 ?
C17 O5 1.223(4) . ?
C17 O6 1.313(4) . ?
C18 N1 1.340(4) . ?
C18 C19 1.376(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.399(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.397(4) . ?
C20 C20 1.492(5) 2_456 ?
C21 C22 1.380(4) . ?
C21 H21 0.9300 . ?
C22 N1 1.350(4) . ?
C22 H22 0.9300 . ?
N1 Zn1 2.051(2) . ?
O1 Zn1 2.0004(19) . ?
O2 Zn1 1.959(2) 2_557 ?
O4 H101 0.8200 . ?
O6 H102 0.8200 . ?
O7 Zn1 1.978(2) 1_565 ?
Zn1 O2 1.959(2) 2_557 ?
Zn1 O7 1.978(2) 1_545 ?
Zn1 C16 2.585(3) 1_545 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O6 H102 O5 0.82 1.83 2.639(3) 169.1 2_767
O4 H101 O8 0.82 1.84 2.625(3) 160.3 2_566
