#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:46:17 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180482 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/51/7215147.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_7215147
loop_
_publ_author_name
'Liu, Ting'
'Wang, Suna'
'Lu, Jing'
'Dou, Jianmin'
'Niu, Meiju'
'Li, Dacheng'
'Bai, Junfeng'
_publ_section_title
;
 Positional isomeric and substituent effect on the assemblies of a series
 of d10 coordination polymers based upon unsymmetric tricarboxylate acids
 and nitrogen-containing ligands
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              5476
_journal_paper_doi               10.1039/c3ce40583d
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         '2(C15 H7 O6 Zn), C3 H7 N O, 2(C2 H8 N)'
_chemical_formula_sum            'C37 H37 N3 O13 Zn2'
_chemical_formula_weight         862.44
_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                 99.1590(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.6363(11)
_cell_length_b                   16.8584(15)
_cell_length_c                   8.2260(9)
_cell_measurement_reflns_used    1566
_cell_measurement_temperature    145(13)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.73
_cell_volume                     1866.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      145(13)
_diffrn_detector_area_resol_mean 16.2563
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6590
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    1.355
_exptl_absorpt_correction_T_max  0.7028
_exptl_absorpt_correction_T_min  0.6558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         3293
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0422
_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)+(0.0351P)²+0.7059P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1032
_reflns_number_gt                2605
_reflns_number_total             3293
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40583d.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7215147
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.36334(3) 1.02255(2) 0.37069(5) 0.02218(15) Uani 1 1 d . . .
N1 N 0.9573(5) 1.0002(4) 0.0303(7) 0.0321(15) Uani 0.50 1 d P . .
N2 N 0.6627(5) 0.8939(4) 0.2050(8) 0.032(2) Uani 0.495(9) 1 d P A 1
H2A H 0.7140 0.9280 0.2258 0.039 Uiso 0.495(9) 1 calc PR A 1
H2B H 0.6226 0.9027 0.2801 0.039 Uiso 0.495(9) 1 calc PR A 1
N2' N 0.6448(6) 0.8728(4) 0.0638(10) 0.030(2) Uani 0.505(9) 1 d P A 2
H2'1 H 0.5805 0.8740 0.0764 0.036 Uiso 0.505(9) 1 calc PR A 2
H2'2 H 0.6473 0.8651 -0.0438 0.036 Uiso 0.505(9) 1 calc PR A 2
O1 O 0.41806(18) 0.97879(13) 0.5970(3) 0.0262(6) Uani 1 1 d . . .
O2 O 0.5435(2) 0.89583(17) 0.6773(4) 0.0528(9) Uani 1 1 d . . .
O3 O 0.4744(4) 0.6235(3) 0.8033(8) 0.035(2) Uani 0.488(8) 1 d P B 1
O3' O 0.4615(4) 0.5986(3) 0.6432(7) 0.032(2) Uani 0.512(8) 1 d P B 2
O4 O 0.32057(17) 0.57198(14) 0.7407(3) 0.0280(6) Uani 1 1 d . . .
O5 O -0.23371(19) 0.86646(18) 0.8111(4) 0.0435(8) Uani 1 1 d . . .
O6 O -0.24243(19) 0.93192(16) 0.5704(3) 0.0391(7) Uani 1 1 d . . .
O7 O 0.8434(4) 0.9649(3) 0.1894(7) 0.0429(15) Uani 0.50 1 d P . .
C1 C -0.1975(3) 0.8869(2) 0.6880(5) 0.0311(9) Uani 1 1 d . . .
C2 C 0.4510(3) 0.9115(2) 0.6408(5) 0.0319(9) Uani 1 1 d . . .
C3 C 0.3838(10) 0.6311(8) 0.7566(15) 0.027(3) Uani 0.488(8) 1 d P B 1
C3' C 0.3815(10) 0.6164(7) 0.6836(15) 0.024(3) Uani 0.512(8) 1 d P B 2
C4 C -0.0940(2) 0.8612(2) 0.6728(4) 0.0236(8) Uani 1 1 d . . .
C5 C -0.0423(3) 0.8984(2) 0.5607(5) 0.0264(8) Uani 1 1 d . . .
H5 H -0.0745 0.9351 0.4862 0.032 Uiso 1 1 calc R . .
C6 C 0.0565(3) 0.88097(19) 0.5601(4) 0.0239(8) Uani 1 1 d . . .
H6 H 0.0912 0.9079 0.4886 0.029 Uiso 1 1 calc R . .
C7 C 0.1054(2) 0.82269(19) 0.6669(4) 0.0196(7) Uani 1 1 d . . .
C8 C 0.0518(2) 0.7833(2) 0.7726(4) 0.0231(8) Uani 1 1 d . . .
H8 H 0.0819 0.7434 0.8409 0.028 Uiso 1 1 calc R . .
C9 C -0.0462(3) 0.8033(2) 0.7768(4) 0.0258(8) Uani 1 1 d . . .
H9 H -0.0806 0.7775 0.8504 0.031 Uiso 1 1 calc R . .
C10 C 0.2119(2) 0.80354(19) 0.6674(4) 0.0196(8) Uani 1 1 d . . .
C11 C 0.2795(3) 0.8630(2) 0.6486(4) 0.0237(8) Uani 1 1 d . . .
H11 H 0.2574 0.9149 0.6302 0.028 Uiso 1 1 calc R . .
C12 C 0.3798(3) 0.8459(2) 0.6569(4) 0.0253(8) Uani 1 1 d . . .
C13 C 0.4126(3) 0.7684(2) 0.6796(5) 0.0348(10) Uani 1 1 d . B .
H13 H 0.4798 0.7569 0.6853 0.042 Uiso 1 1 calc R . .
C14 C 0.3459(3) 0.7076(2) 0.6939(5) 0.0327(10) Uani 1 1 d . . .
C15 C 0.2462(2) 0.7257(2) 0.6894(4) 0.0235(8) Uani 1 1 d . B .
H15 H 0.2015 0.6852 0.7013 0.028 Uiso 1 1 calc R . .
C16 C 0.8687(6) 1.0030(5) 0.0761(10) 0.0341(19) Uani 0.50 1 d P . .
H16 H 0.8218 1.0367 0.0176 0.041 Uiso 0.50 1 calc PR . .
C17 C 1.0240(4) 0.9455(3) 0.1070(5) 0.0529(13) Uani 1 1 d . . .
H17A H 1.0817 0.9725 0.1626 0.079 Uiso 1 1 d R . .
H17B H 1.0431 0.9099 0.0264 0.079 Uiso 1 1 d R . .
H17C H 0.9937 0.9159 0.1856 0.079 Uiso 1 1 d R . .
C18 C 0.6066(10) 0.9113(10) 0.0389(14) 0.068(4) Uani 0.495(9) 1 d P A 1
H18D H 0.6463 0.8972 -0.0432 0.102 Uiso 0.495(9) 1 calc PR A 1
H18E H 0.5912 0.9668 0.0306 0.102 Uiso 0.495(9) 1 calc PR A 1
H18F H 0.5462 0.8810 0.0220 0.102 Uiso 0.495(9) 1 calc PR A 1
C19 C 0.7013(19) 0.8125(16) 0.226(2) 0.044(4) Uani 0.495(9) 1 d P A 1
H19A H 0.6516 0.7760 0.1754 0.065 Uiso 0.495(9) 1 calc PR A 1
H19B H 0.7181 0.8007 0.3410 0.065 Uiso 0.495(9) 1 calc PR A 1
H19C H 0.7595 0.8078 0.1744 0.065 Uiso 0.495(9) 1 calc PR A 1
C18' C 0.6916(7) 0.9499(5) 0.1158(11) 0.047(3) Uani 0.505(9) 1 d P A 2
H18A H 0.6891 0.9584 0.2305 0.070 Uiso 0.505(9) 1 calc PR A 2
H18B H 0.6563 0.9918 0.0523 0.070 Uiso 0.505(9) 1 calc PR A 2
H18C H 0.7595 0.9497 0.0982 0.070 Uiso 0.505(9) 1 calc PR A 2
C19' C 0.6942(17) 0.8058(15) 0.1590(19) 0.043(4) Uani 0.505(9) 1 d P A 2
H19D H 0.7601 0.7996 0.1340 0.065 Uiso 0.505(9) 1 calc PR A 2
H19E H 0.6570 0.7581 0.1306 0.065 Uiso 0.505(9) 1 calc PR A 2
H19F H 0.6976 0.8162 0.2746 0.065 Uiso 0.505(9) 1 calc PR A 2
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
O6 Zn1 O2 112.07(12) 3_576 3_676
O6 Zn1 O4 105.45(11) 3_576 4_575
O2 Zn1 O4 127.57(12) 3_676 4_575
O6 Zn1 O1 96.73(11) 3_576 .
O2 Zn1 O1 106.55(12) 3_676 .
O4 Zn1 O1 103.86(10) 4_575 .
C16 N1 N1 174.4(9) . 3_775
C16 N1 C17 117.4(6) . .
N1 N1 C17 67.5(6) 3_775 .
C16 N1 C17 117.5(7) . 3_775
N1 N1 C17 57.5(5) 3_775 3_775
C17 N1 C17 125.0(5) . 3_775
C19 N2 C18 114.4(11) . .
C19' N2' C18' 112.3(11) . .
C2 O1 Zn1 131.0(2) . .
C2 O2 Zn1 117.1(2) . 3_676
C3' O4 C3 29.0(5) . .
C3' O4 Zn1 122.0(6) . 4_576
C3 O4 Zn1 115.5(6) . 4_576
C1 O6 Zn1 111.2(2) . 3_576
O5 C1 O6 124.4(3) . .
O5 C1 C4 119.2(4) . .
O6 C1 C4 116.3(3) . .
O1 C2 O2 123.5(3) . .
O1 C2 C12 119.2(3) . .
O2 C2 C12 117.3(3) . .
O3 C3 O4 124.1(11) . .
O3 C3 C14 118.8(11) . .
O4 C3 C14 116.6(10) . .
O3' C3' O4 128.4(11) . .
O3' C3' C14 122.3(9) . .
O4 C3' C14 108.8(8) . .
C9 C4 C5 119.1(3) . .
C9 C4 C1 120.4(3) . .
C5 C4 C1 120.4(3) . .
C6 C5 C4 120.1(3) . .
C5 C6 C7 120.7(3) . .
C8 C7 C6 118.5(3) . .
C8 C7 C10 120.4(3) . .
C6 C7 C10 121.1(3) . .
C9 C8 C7 120.4(3) . .
C8 C9 C4 121.0(3) . .
C11 C10 C15 118.6(3) . .
C11 C10 C7 120.6(3) . .
C15 C10 C7 120.8(3) . .
C10 C11 C12 120.8(3) . .
C13 C12 C11 119.8(3) . .
C13 C12 C2 120.7(3) . .
C11 C12 C2 119.5(3) . .
C12 C13 C14 120.4(3) . .
C13 C14 C15 119.3(3) . .
C13 C14 C3 118.9(6) . .
C15 C14 C3 119.8(6) . .
C13 C14 C3' 119.3(5) . .
C15 C14 C3' 120.5(5) . .
C3 C14 C3' 23.5(5) . .
C14 C15 C10 121.1(3) . .
O7 C16 N1 125.3(8) . .
N1 C17 N1 55.0(5) . 3_775
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O6 1.948(2) 3_576
Zn1 O2 1.955(2) 3_676
Zn1 O4 1.956(2) 4_575
Zn1 O1 2.031(3) .
N1 C16 1.322(10) .
N1 N1 1.337(13) 3_775
N1 C17 1.375(8) .
N1 C17 1.508(8) 3_775
N2 C19 1.47(3) .
N2 C18 1.484(14) .
N2' C19' 1.47(2) .
N2' C18' 1.482(12) .
O1 C2 1.252(4) .
O2 C2 1.276(5) .
O2 Zn1 1.955(2) 3_676
O3 C3 1.240(15) .
O3' C3' 1.227(13) .
O4 C3' 1.264(12) .
O4 C3 1.311(14) .
O4 Zn1 1.956(2) 4_576
O5 C1 1.244(4) .
O6 C1 1.303(5) .
O6 Zn1 1.948(2) 3_576
O7 C16 1.226(9) .
C1 C4 1.501(5) .
C2 C12 1.492(5) .
C3 C14 1.454(14) .
C3' C14 1.619(13) .
C4 C9 1.390(5) .
C4 C5 1.396(5) .
C5 C6 1.379(5) .
C6 C7 1.413(5) .
C7 C8 1.391(4) .
C7 C10 1.487(5) .
C8 C9 1.383(5) .
C10 C11 1.387(4) .
C10 C15 1.396(5) .
C11 C12 1.389(5) .
C12 C13 1.385(5) .
C13 C14 1.387(5) .
C14 C15 1.388(5) .
C17 N1 1.508(8) 3_775
