#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:48:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180519 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/88/7218889.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_7218889
loop_
_publ_author_name
'Lü, Chun-Ning'
'Chen, Min-Min'
'Zhang, Wen-Hua'
'Li, Duan-Xiu'
'Dai, Ming'
'Lang, Jian-Ping'
_publ_section_title
;
 Construction of Zn(ii) and Cd(ii) metal--organic frameworks of
 diimidazole and dicarboxylate mixed ligands for the catalytic
 photodegradation of rhodamine B in water
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1935
_journal_paper_doi               10.1039/C4CE02074J
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C28 H22 N4 O4 Zn'
_chemical_formula_sum            'C28 H22 N4 O4 Zn'
_chemical_formula_weight         543.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-11-15 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 94.37(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.066(3)
_cell_length_b                   20.404(4)
_cell_length_c                   9.5822(19)
_cell_measurement_reflns_used    3064
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      73.0160
_cell_measurement_theta_min      4.0170
_cell_volume                     2547.2(9)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 10.4471
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.943
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5702
_diffrn_reflns_point_group_measured_fraction_full 0.943
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.710
_diffrn_reflns_theta_min         1.855
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_description       plate
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.910
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         2248
_refine_ls_number_restraints     457
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0704
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.1869P)²+1.7364P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2203
_refine_ls_wR_factor_ref         0.2350
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1952
_reflns_number_total             2248
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4ce02074j2.cif
_cod_data_source_block           Cpx1
_cod_depositor_comments
'Adding full bibliography for 7218889--7218892.cif.'
_cod_database_code               7218889
#BEGIN Tags that were not found in dictionaries:
_publcif_datablock.id            {6d33e6f5-38bc-4d5b-a10d-974960020987}
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.889
_shelx_estimated_absorpt_t_max   0.906
_shelxl_version_number           2013-2
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.19827(6) 0.5000 0.11756(7) 0.0381(4) Uani 1 2 d S T P . .
N1 N 1.124(2) 0.4132(14) 0.138(3) 0.029(2) Uani 0.539(10) 1 d . U P A 1
N2 N 1.022(2) 0.3460(11) 0.229(3) 0.030(3) Uani 0.539(10) 1 d . U P A 1
C1 C 1.1695(11) 0.3491(7) 0.1250(14) 0.033(3) Uani 0.539(10) 1 d . U P A 1
C2 C 1.1055(15) 0.3058(9) 0.1818(17) 0.040(3) Uani 0.539(10) 1 d . U P A 1
H2 H 1.1130 0.2601 0.1891 0.048 Uiso 0.539(10) 1 calc R U P A 1
C3 C 1.0418(15) 0.4069(9) 0.2098(15) 0.029(2) Uani 0.539(10) 1 d . U P A 1
H3 H 1.0033 0.4419 0.2420 0.035 Uiso 0.539(10) 1 calc R U P A 1
C4 C 1.2722(10) 0.3384(7) 0.0755(17) 0.057(3) Uani 0.539(10) 1 d . U P A 1
H4A H 1.2699 0.3465 -0.0245 0.085 Uiso 0.539(10) 1 calc R U P A 1
H4B H 1.2935 0.2936 0.0947 0.085 Uiso 0.539(10) 1 calc R U P A 1
H4C H 1.3208 0.3682 0.1236 0.085 Uiso 0.539(10) 1 calc R U P A 1
C5 C 0.9372(5) 0.3210(3) 0.3014(8) 0.040(3) Uani 0.539(10) 1 d G U P A 1
C6 C 0.9109(7) 0.2551(3) 0.2884(8) 0.051(3) Uani 0.539(10) 1 d G U P A 1
H6 H 0.9449 0.2279 0.2278 0.062 Uiso 0.539(10) 1 calc R U P A 1
C7 C 0.8341(7) 0.2295(3) 0.3652(9) 0.051(3) Uani 0.539(10) 1 d G U P A 1
H7 H 0.8163 0.1850 0.3565 0.062 Uiso 0.539(10) 1 calc R U P A 1
C8 C 0.7838(5) 0.2697(3) 0.4550(8) 0.044(3) Uani 0.539(10) 1 d G U P A 1
C9 C 0.8101(5) 0.3355(3) 0.4679(9) 0.048(3) Uani 0.539(10) 1 d G U P A 1
H9 H 0.7761 0.3627 0.5286 0.058 Uiso 0.539(10) 1 calc R U P A 1
C10 C 0.8868(5) 0.3612(2) 0.3912(9) 0.046(2) Uani 0.539(10) 1 d G U P A 1
H10 H 0.9047 0.4057 0.3999 0.055 Uiso 0.539(10) 1 calc R U P A 1
N1A N 1.115(3) 0.4153(16) 0.114(3) 0.029(2) Uani 0.461(10) 1 d . U P A 2
N2A N 1.021(3) 0.3354(13) 0.206(4) 0.036(4) Uani 0.461(10) 1 d . U P A 2
C1A C 1.1474(12) 0.3589(8) 0.0880(17) 0.030(3) Uani 0.461(10) 1 d . U P A 2
C2A C 1.0877(17) 0.3119(11) 0.138(2) 0.044(4) Uani 0.461(10) 1 d . U P A 2
H2A H 1.0966 0.2668 0.1237 0.053 Uiso 0.461(10) 1 calc R U P A 2
C3A C 1.0323(19) 0.4043(11) 0.175(2) 0.029(2) Uani 0.461(10) 1 d . U P A 2
H3A H 0.9854 0.4369 0.1968 0.035 Uiso 0.461(10) 1 calc R U P A 2
C4A C 1.2397(11) 0.3480(6) 0.0049(17) 0.043(3) Uani 0.461(10) 1 d . U P A 2
H4A1 H 1.3013 0.3618 0.0599 0.065 Uiso 0.461(10) 1 calc R U P A 2
H4A2 H 1.2321 0.3734 -0.0809 0.065 Uiso 0.461(10) 1 calc R U P A 2
H4A3 H 1.2449 0.3018 -0.0178 0.065 Uiso 0.461(10) 1 calc R U P A 2
C5A C 0.9461(6) 0.3088(4) 0.2948(9) 0.036(3) Uani 0.461(10) 1 d G U P A 2
C6A C 0.9616(6) 0.2483(4) 0.3598(10) 0.046(3) Uani 0.461(10) 1 d G U P A 2
H6A H 1.0225 0.2248 0.3493 0.055 Uiso 0.461(10) 1 calc R U P A 2
C7A C 0.8871(7) 0.2225(3) 0.4401(10) 0.048(3) Uani 0.461(10) 1 d G U P A 2
H7A H 0.8976 0.1816 0.4841 0.057 Uiso 0.461(10) 1 calc R U P A 2
C8A C 0.7971(6) 0.2572(4) 0.4555(10) 0.044(4) Uani 0.461(10) 1 d G U P A 2
C9A C 0.7816(5) 0.3176(5) 0.3905(12) 0.057(3) Uani 0.461(10) 1 d G U P A 2
H9A H 0.7207 0.3411 0.4010 0.068 Uiso 0.461(10) 1 calc R U P A 2
C10A C 0.8561(7) 0.3434(4) 0.3102(12) 0.054(3) Uani 0.461(10) 1 d G U P A 2
H10A H 0.8456 0.3843 0.2662 0.065 Uiso 0.461(10) 1 calc R U P A 2
O1 O 1.2966(4) 0.5000 -0.0245(5) 0.0526(14) Uani 1 2 d S T P A .
O2 O 1.1620(4) 0.5000 -0.1821(5) 0.0442(11) Uani 1 2 d S T P A .
C12 C 1.3256(6) 0.5266(4) -0.2587(9) 0.0306(17) Uani 0.5 1 d . . P A -1
C13 C 1.4212(7) 0.5556(5) -0.2208(9) 0.0381(19) Uani 0.5 1 d . . P A -1
H13A H 1.4438 0.5595 -0.1257 0.046 Uiso 0.5 1 calc R U P A -1
C14 C 1.4819(8) 0.5783(5) -0.3207(11) 0.044(2) Uani 0.5 1 d . . P A -1
H14A H 1.5449 0.5987 -0.2938 0.053 Uiso 0.5 1 calc R U P A -1
C15 C 1.4505(7) 0.5712(4) -0.4615(10) 0.037(2) Uani 0.5 1 d . . P A -1
H15A H 1.4914 0.5878 -0.5301 0.045 Uiso 0.5 1 calc R U P A -1
C16 C 1.3578(8) 0.5395(4) -0.5015(9) 0.0348(19) Uani 0.5 1 d . . P A -1
C17 C 1.2966(6) 0.5185(4) -0.3996(8) 0.032(2) Uani 0.5 1 d . . P A -1
H17A H 1.2336 0.5000 -0.4263 0.038 Uiso 1 2 d R U P . .
C18 C 1.3240(8) 0.5307(5) -0.6556(9) 0.039(2) Uani 0.5 1 d . . P . .
O4 O 1.2590(5) 0.5000 -0.6841(6) 0.0613(16) Uani 1 2 d S T P A .
O3 O 1.3636(6) 0.5688(4) -0.7408(7) 0.0536(19) Uani 0.5 1 d . . P A .
C11 C 1.2556(5) 0.5000 -0.1493(7) 0.0448(17) Uani 1 2 d S T P . .
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
O1 Zn1 O4 115.4(2) . 1_556
O1 Zn1 N1 114.4(8) . .
O4 Zn1 N1 93.8(6) 1_556 .
O1 Zn1 N1 114.4(8) . 6_565
O4 Zn1 N1 93.8(6) 1_556 6_565
N1 Zn1 N1 120.8(15) . 6_565
O1 Zn1 N1A 111.6(10) . 6_565
O4 Zn1 N1A 100.9(8) 1_556 6_565
O1 Zn1 N1A 111.6(10) . .
O4 Zn1 N1A 100.9(8) 1_556 .
N1A Zn1 N1A 115.6(17) 6_565 .
C3 N1 C1 108.1(16) . .
C3 N1 Zn1 123.1(15) . .
C1 N1 Zn1 125.2(18) . .
C3 N2 C5 125.2(18) . .
C3 N2 C2 110(2) . .
C5 N2 C2 124.4(19) . .
C2 C1 N1 106.5(17) . .
C2 C1 C4 129.6(14) . .
N1 C1 C4 123.5(17) . .
C1 C2 N2 104.6(17) . .
C1 C2 H2 127.7 . .
N2 C2 H2 127.7 . .
N2 C3 N1 110.2(16) . .
N2 C3 H3 124.9 . .
N1 C3 H3 124.9 . .
C1 C4 H4A 109.5 . .
C1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C6 C5 C10 120.0 . .
C6 C5 N2 119.5(9) . .
C10 C5 N2 120.3(9) . .
C7 C6 C5 120.0 . .
C7 C6 H6 120.0 . .
C5 C6 H6 120.0 . .
C6 C7 C8 120.0 . .
C6 C7 H7 120.0 . .
C8 C7 H7 120.0 . .
C7 C8 C9 120.0 . .
C7 C8 C8 111.3(9) . 7_656
C9 C8 C8 127.9(9) . 7_656
C10 C9 C8 120.0 . .
C10 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
C9 C10 C5 120.0 . .
C9 C10 H10 120.0 . .
C5 C10 H10 120.0 . .
C1A N1A C3A 104(2) . .
C1A N1A Zn1 126(2) . .
C3A N1A Zn1 127.3(18) . .
C2A N2A C3A 100(2) . .
C2A N2A C5A 135(3) . .
C3A N2A C5A 125(2) . .
N1A C1A C2A 112(2) . .
N1A C1A C4A 122(2) . .
C2A C1A C4A 126.2(17) . .
N1A C1A C3A 38.6(13) . .
C2A C1A C3A 73.0(14) . .
C4A C1A C3A 160.5(13) . .
N2A C2A C1A 112(2) . .
N2A C2A H2A 124.2 . .
C1A C2A H2A 124.2 . .
N1A C3A N2A 111.6(19) . .
N1A C3A C1A 37.7(13) . .
N2A C3A C1A 74.3(17) . .
N1A C3A H3A 124.2 . .
N2A C3A H3A 124.2 . .
C1A C3A H3A 160.9 . .
C1A C4A H4A1 109.5 . .
C1A C4A H4A2 109.5 . .
H4A1 C4A H4A2 109.5 . .
C1A C4A H4A3 109.5 . .
H4A1 C4A H4A3 109.5 . .
H4A2 C4A H4A3 109.5 . .
C6A C5A C10A 120.0 . .
C6A C5A N2A 121.0(15) . .
C10A C5A N2A 118.9(15) . .
C5A C6A C7A 120.0 . .
C5A C6A H6A 120.0 . .
C7A C6A H6A 120.0 . .
C8A C7A C6A 120.0 . .
C8A C7A H7A 120.0 . .
C6A C7A H7A 120.0 . .
C7A C8A C9A 120.0 . .
C7A C8A C8A 131.6(10) . 7_656
C9A C8A C8A 108.3(10) . 7_656
C10A C9A C8A 120.0 . .
C10A C9A H9A 120.0 . .
C8A C9A H9A 120.0 . .
C9A C10A C5A 120.0 . .
C9A C10A H10A 120.0 . .
C5A C10A H10A 120.0 . .
C11 O1 Zn1 113.9(5) . .
C17 C12 C13 118.3(8) . .
C17 C12 C11 119.3(7) . .
C13 C12 C11 122.3(7) . .
C14 C13 C12 120.9(8) . .
C14 C13 H13A 119.6 . .
C12 C13 H13A 119.6 . .
C13 C14 C15 120.0(9) . .
C13 C14 H14A 120.0 . .
C15 C14 H14A 120.0 . .
C14 C15 C16 119.9(8) . .
C14 C15 H15A 120.0 . .
C16 C15 H15A 120.0 . .
C17 C16 C15 119.1(8) . .
C17 C16 C18 120.8(9) . .
C15 C16 C18 120.1(9) . .
C16 C17 C12 121.6(8) . .
C16 C17 H17A 118.9 . .
C12 C17 H17A 119.4 . .
O4 C18 C18 54.3(5) . 6_565
O4 C18 O3 123.2(9) . .
C18 C18 O3 127.9(6) 6_565 .
O4 C18 C16 118.8(9) . .
C18 C18 C16 96.8(5) 6_565 .
O3 C18 C16 116.8(10) . .
C18 O4 C18 71.3(11) . 6_565
C18 O4 Zn1 119.4(6) . 1_554
C18 O4 Zn1 119.4(6) 6_565 1_554
O2 C11 O1 125.2(6) . .
O2 C11 C12 116.9(6) . .
O1 C11 C12 114.2(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.942(5) .
Zn1 O4 2.003(6) 1_556
Zn1 N1 2.04(3) .
Zn1 N1 2.04(3) 6_565
Zn1 N1A 2.04(4) 6_565
Zn1 N1A 2.04(4) .
N1 C3 1.324(17) .
N1 C1 1.45(3) .
N2 C3 1.28(3) .
N2 C5 1.45(2) .
N2 C2 1.46(3) .
C1 C2 1.36(2) .
C1 C4 1.473(19) .
C2 H2 0.9400 .
C3 H3 0.9400 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C4 H4C 0.9700 .
C5 C6 1.3900 .
C5 C10 1.3900 .
C6 C7 1.3900 .
C6 H6 0.9400 .
C7 C8 1.3900 .
C7 H7 0.9400 .
C8 C9 1.3900 .
C8 C8 1.512(9) 7_656
C9 C10 1.3900 .
C9 H9 0.9400 .
C10 H10 0.9400 .
N1A C1A 1.26(4) .
N1A C3A 1.28(2) .
N2A C2A 1.22(4) .
N2A C3A 1.45(4) .
N2A C5A 1.45(3) .
C1A C2A 1.35(3) .
C1A C4A 1.51(2) .
C1A C3A 2.00(3) .
C2A H2A 0.9400 .
C3A H3A 0.9400 .
C4A H4A1 0.9700 .
C4A H4A2 0.9700 .
C4A H4A3 0.9700 .
C5A C6A 1.3900 .
C5A C10A 1.3900 .
C6A C7A 1.3900 .
C6A H6A 0.9400 .
C7A C8A 1.3900 .
C7A H7A 0.9400 .
C8A C9A 1.3900 .
C8A C8A 1.576(11) 7_656
C9A C10A 1.3900 .
C9A H9A 0.9400 .
C10A H10A 0.9400 .
O1 C11 1.272(9) .
O2 C11 1.239(9) .
C12 C17 1.384(12) .
C12 C13 1.405(13) .
C12 C11 1.542(10) .
C13 C14 1.369(14) .
C13 H13A 0.9400 .
C14 C15 1.388(14) .
C14 H14A 0.9400 .
C15 C16 1.402(13) .
C15 H15A 0.9400 .
C16 C17 1.377(13) .
C16 C18 1.519(12) .
C17 H17A 0.9240 .
C18 O4 1.073(11) .
C18 C18 1.25(2) 6_565
C18 O3 1.267(13) .
O4 C18 1.073(11) 6_565
O4 Zn1 2.003(6) 1_554
