#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/07/7210792.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_7210792
loop_
_publ_author_name
'Chen, Huan-Huan'
'Yang, Jin'
'Liu, Ying-Ying'
'Ma, Jian-Fang'
_publ_section_title
;
 A series of tetranuclear-cluster-containing complexes based on
 pendent-arm macrocyclic ligand and different carboxylates: syntheses,
 structures, photoluminescence, and magnetic properties
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              5168
_journal_paper_doi               10.1039/c3ce40239h
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         '2(C17 H21 N2 O8 Zn2), 2(H O0.50)'
_chemical_formula_sum            'C34 H44 N4 O17 Zn4'
_chemical_formula_weight         1042.21
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 123.156(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            2
_cell_length_a                   14.719(5)
_cell_length_b                   16.064(5)
_cell_length_c                   10.160(5)
_cell_measurement_reflns_used    2390
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     2011.2(14)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9941
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.31
_exptl_absorpt_coefficient_mu    2.435
_exptl_absorpt_correction_T_max  0.528
_exptl_absorpt_correction_T_min  0.510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi,T (1995) Program for absorption correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.273
_exptl_crystal_size_min          0.262
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         2390
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0302
_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)+(0.0342P)²+1.9867P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0748
_reflns_number_gt                1971
_reflns_number_total             2390
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40239h.txt
_cod_data_source_block           Compound-6
_cod_original_sg_symbol_Hall     '-C 2y '
_cod_original_sg_symbol_H-M      'C 2/m '
_cod_database_code               7210792
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.0000 0.40135(2) 0.0000 0.02476(11) Uani 1 2 d S
Zn2 Zn -0.10412(4) 0.5000 0.18334(5) 0.03572(13) Uani 1 2 d SD
C1 C 0.4924(4) 0.5000 0.6768(6) 0.0902(19) Uani 1 2 d S
H1A H 0.5180 0.5563 0.7029 0.135 Uiso 0.50 1 calc PR
H1B H 0.5335 0.4706 0.6440 0.135 Uiso 0.50 1 calc PR
H1C H 0.5010 0.4731 0.7673 0.135 Uiso 0.50 1 calc PR
C2 C 0.3726(3) 0.5000 0.5434(5) 0.0578(12) Uani 1 2 d S
C3 C 0.3157(2) 0.42671(19) 0.4835(3) 0.0506(7) Uani 1 1 d .
H3 H 0.3519 0.3766 0.5250 0.061 Uiso 1 1 calc R
C4 C 0.2061(2) 0.42482(16) 0.3630(3) 0.0362(6) Uani 1 1 d .
C5 C 0.1520(3) 0.5000 0.2957(3) 0.0288(7) Uani 1 2 d S
C6 C 0.1448(2) 0.34419(15) 0.3246(3) 0.0383(6) Uani 1 1 d .
H6A H 0.1912 0.3035 0.4038 0.046 Uiso 1 1 calc R
H6B H 0.0824 0.3529 0.3318 0.046 Uiso 1 1 calc R
C7 C 0.0441(2) 0.23186(16) 0.1508(3) 0.0418(6) Uani 1 1 d .
H7A H -0.0163 0.2473 0.1590 0.050 Uiso 1 1 calc R
H7B H 0.0910 0.1955 0.2387 0.050 Uiso 1 1 calc R
C8 C 0.0000 0.1829(2) 0.0000 0.0462(9) Uani 1 2 d S
H8A H -0.0575 0.1471 -0.0133 0.055 Uiso 0.50 1 calc PR
H8B H 0.0575 0.1471 0.0133 0.055 Uiso 0.50 1 calc PR
C9 C 0.1987(2) 0.29260(16) 0.1522(3) 0.0387(6) Uani 1 1 d .
H9A H 0.1882 0.2394 0.1004 0.046 Uiso 1 1 calc R
H9B H 0.2644 0.2888 0.2565 0.046 Uiso 1 1 calc R
C10 C 0.2135(2) 0.35951(15) 0.0603(3) 0.0336(5) Uani 1 1 d .
C11 C 0.0000 0.5481(2) 0.5000 0.0353(8) Uani 1 2 d S
N1 N 0.10601(17) 0.30854(12) 0.1668(2) 0.0321(4) Uani 1 1 d .
O1 O 0.04722(17) 0.5000 0.1691(2) 0.0259(5) Uani 1 2 d S
O2 O 0.13121(14) 0.40684(10) -0.02471(19) 0.0338(4) Uani 1 1 d .
O3 O 0.29853(15) 0.36252(12) 0.0654(3) 0.0506(5) Uani 1 1 d .
O4 O -0.04455(18) 0.58316(11) 0.3691(2) 0.0437(5) Uani 1 1 d .
O1W O -0.2665(3) 0.5000 0.1137(4) 0.0583(8) Uani 1 2 d SD
H1WA H -0.2795(17) 0.5395(17) 0.057(3) 0.087 Uiso 1 1 d D
O2W O 0.0000 0.7671(5) 0.5000 0.110(3) Uani 0.50 2 d SPD
H2WA H 0.051(8) 0.755(8) 0.587(8) 0.164 Uiso 0.50 1 d PD
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
O2 Zn1 O2 175.13(9) 2 .
O2 Zn1 N1 78.66(7) 2 2
O2 Zn1 N1 104.79(7) . 2
O2 Zn1 N1 104.79(7) 2 .
O2 Zn1 N1 78.66(7) . .
N1 Zn1 N1 92.36(11) 2 .
O2 Zn1 O1 77.79(7) 2 .
O2 Zn1 O1 98.57(8) . .
N1 Zn1 O1 156.33(8) 2 .
N1 Zn1 O1 95.91(7) . .
O2 Zn1 O1 98.57(8) 2 5_565
O2 Zn1 O1 77.79(7) . 5_565
N1 Zn1 O1 95.91(7) 2 5_565
N1 Zn1 O1 156.33(8) . 5_565
O1 Zn1 O1 85.26(8) . 5_565
O2 Zn2 O2 92.48(10) 2 5_565
O2 Zn2 O4 168.05(8) 2 .
O2 Zn2 O4 92.77(7) 5_565 .
O2 Zn2 O4 92.77(7) 2 6_565
O2 Zn2 O4 168.05(8) 5_565 6_565
O4 Zn2 O4 80.15(10) . 6_565
O2 Zn2 O1W 92.22(8) 2 .
O2 Zn2 O1W 92.22(8) 5_565 .
O4 Zn2 O1W 98.29(9) . .
O4 Zn2 O1W 98.29(9) 6_565 .
O2 Zn2 O1 74.52(6) 2 .
O2 Zn2 O1 74.52(6) 5_565 .
O4 Zn2 O1 96.59(7) . .
O4 Zn2 O1 96.59(7) 6_565 .
O1W Zn2 O1 160.51(11) . .
C3 C2 C3 117.3(4) . 6_565
C3 C2 C1 121.31(18) . .
C3 C2 C1 121.31(18) 6_565 .
C2 C3 C4 122.6(3) . .
C3 C4 C5 119.1(3) . .
C3 C4 C6 119.3(2) . .
C5 C4 C6 121.0(2) . .
O1 C5 C4 120.51(16) . 6_565
O1 C5 C4 120.51(16) . .
C4 C5 C4 119.0(3) 6_565 .
N1 C6 C4 115.6(2) . .
N1 C7 C8 116.0(2) . .
C7 C8 C7 117.5(3) . 2
N1 C9 C10 113.07(19) . .
O3 C10 O2 124.9(2) . .
O3 C10 C9 119.3(2) . .
O2 C10 C9 115.7(2) . .
O4 C11 O4 126.4(3) 2_556 .
O4 C11 C11 116.78(16) 2_556 5_566
O4 C11 C11 116.78(16) . 5_566
C9 N1 C7 113.00(19) . .
C9 N1 C6 110.1(2) . .
C7 N1 C6 106.67(18) . .
C9 N1 Zn1 110.70(14) . .
C7 N1 Zn1 110.53(16) . .
C6 N1 Zn1 105.46(14) . .
C5 O1 Zn1 117.20(11) . .
C5 O1 Zn1 117.20(11) . 5_565
Zn1 O1 Zn1 94.74(8) . 5_565
C5 O1 Zn2 124.89(18) . .
Zn1 O1 Zn2 98.54(7) . .
Zn1 O1 Zn2 98.54(7) 5_565 .
C10 O2 Zn2 131.32(16) . 5_565
C10 O2 Zn1 119.39(15) . .
Zn2 O2 Zn1 109.15(7) 5_565 .
C11 O4 Zn2 113.12(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 2.0810(17) 2
Zn1 O2 2.0810(17) .
Zn1 N1 2.153(2) 2
Zn1 N1 2.153(2) .
Zn1 O1 2.1539(15) .
Zn1 O1 2.1539(15) 5_565
Zn2 O2 2.0720(17) 2
Zn2 O2 2.0720(17) 5_565
Zn2 O4 2.0750(19) .
Zn2 O4 2.0750(19) 6_565
Zn2 O1W 2.089(3) .
Zn2 O1 2.310(2) .
C1 C2 1.527(6) .
C2 C3 1.379(4) .
C2 C3 1.379(4) 6_565
C3 C4 1.393(4) .
C4 C5 1.402(3) .
C4 C6 1.503(4) .
C5 O1 1.365(4) .
C5 C4 1.402(3) 6_565
C6 N1 1.491(3) .
C7 N1 1.487(3) .
C7 C8 1.516(3) .
C8 C7 1.516(3) 2
C9 N1 1.474(3) .
C9 C10 1.516(4) .
C10 O3 1.224(3) .
C10 O2 1.284(3) .
C11 O4 1.250(2) 2_556
C11 O4 1.250(2) .
C11 C11 1.546(7) 5_566
O1 Zn1 2.1539(15) 5_565
O2 Zn2 2.0720(17) 5_565
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C3 C2 C3 C4 2.4(7) 6_565 .
C1 C2 C3 C4 179.3(4) . .
C2 C3 C4 C5 2.4(5) . .
C2 C3 C4 C6 -168.7(3) . .
C3 C4 C5 O1 174.6(3) . .
C6 C4 C5 O1 -14.5(4) . .
C3 C4 C5 C4 -7.2(5) . 6_565
C6 C4 C5 C4 163.75(19) . 6_565
C3 C4 C6 N1 -114.0(3) . .
C5 C4 C6 N1 75.2(3) . .
N1 C7 C8 C7 -38.55(15) . 2
N1 C9 C10 O3 165.9(2) . .
N1 C9 C10 O2 -17.5(3) . .
C10 C9 N1 C7 140.4(2) . .
C10 C9 N1 C6 -100.4(2) . .
C10 C9 N1 Zn1 15.8(3) . .
C8 C7 N1 C9 -56.7(3) . .
C8 C7 N1 C6 -177.8(2) . .
C8 C7 N1 Zn1 68.0(2) . .
C4 C6 N1 C9 59.4(3) . .
C4 C6 N1 C7 -177.6(2) . .
C4 C6 N1 Zn1 -60.1(2) . .
O2 Zn1 N1 C9 174.94(15) 2 .
O2 Zn1 N1 C9 -8.58(15) . .
N1 Zn1 N1 C9 96.04(16) 2 .
O1 Zn1 N1 C9 -106.16(16) . .
O1 Zn1 N1 C9 -14.5(3) 5_565 .
O2 Zn1 N1 C7 48.96(16) 2 .
O2 Zn1 N1 C7 -134.56(16) . .
N1 Zn1 N1 C7 -29.94(13) 2 .
O1 Zn1 N1 C7 127.86(16) . .
O1 Zn1 N1 C7 -140.47(17) 5_565 .
O2 Zn1 N1 C6 -65.97(16) 2 .
O2 Zn1 N1 C6 110.52(16) . .
N1 Zn1 N1 C6 -144.86(18) 2 .
O1 Zn1 N1 C6 12.93(16) . .
O1 Zn1 N1 C6 104.6(2) 5_565 .
C4 C5 O1 Zn1 146.7(2) 6_565 .
C4 C5 O1 Zn1 -35.1(3) . .
C4 C5 O1 Zn1 35.1(3) 6_565 5_565
C4 C5 O1 Zn1 -146.7(2) . 5_565
C4 C5 O1 Zn2 -89.1(3) 6_565 .
C4 C5 O1 Zn2 89.1(3) . .
O2 Zn1 O1 C5 136.21(17) 2 .
O2 Zn1 O1 C5 -47.07(17) . .
N1 Zn1 O1 C5 142.1(2) 2 .
N1 Zn1 O1 C5 32.31(17) . .
O1 Zn1 O1 C5 -123.9(2) 5_565 .
O2 Zn1 O1 Zn1 -99.84(8) 2 5_565
O2 Zn1 O1 Zn1 76.87(8) . 5_565
N1 Zn1 O1 Zn1 -93.91(17) 2 5_565
N1 Zn1 O1 Zn1 156.26(8) . 5_565
O1 Zn1 O1 Zn1 0.0 5_565 5_565
O2 Zn1 O1 Zn2 -0.46(6) 2 .
O2 Zn1 O1 Zn2 176.26(6) . .
N1 Zn1 O1 Zn2 5.48(18) 2 .
N1 Zn1 O1 Zn2 -104.36(7) . .
O1 Zn1 O1 Zn2 99.38(8) 5_565 .
O2 Zn2 O1 C5 -131.46(5) 2 .
O2 Zn2 O1 C5 131.46(5) 5_565 .
O4 Zn2 O1 C5 40.40(5) . .
O4 Zn2 O1 C5 -40.40(5) 6_565 .
O1W Zn2 O1 C5 180.000(2) . .
O2 Zn2 O1 Zn1 0.47(6) 2 .
O2 Zn2 O1 Zn1 -96.61(8) 5_565 .
O4 Zn2 O1 Zn1 172.33(6) . .
O4 Zn2 O1 Zn1 91.53(8) 6_565 .
O1W Zn2 O1 Zn1 -48.07(5) . .
O2 Zn2 O1 Zn1 96.61(8) 2 5_565
O2 Zn2 O1 Zn1 -0.47(6) 5_565 5_565
O4 Zn2 O1 Zn1 -91.53(8) . 5_565
O4 Zn2 O1 Zn1 -172.33(6) 6_565 5_565
O1W Zn2 O1 Zn1 48.07(5) . 5_565
O3 C10 O2 Zn2 1.8(4) . 5_565
C9 C10 O2 Zn2 -174.64(15) . 5_565
O3 C10 O2 Zn1 -173.41(19) . .
C9 C10 O2 Zn1 10.2(3) . .
O2 Zn1 O2 C10 134.78(17) 2 .
N1 Zn1 O2 C10 -90.34(18) 2 .
N1 Zn1 O2 C10 -0.89(17) . .
O1 Zn1 O2 C10 93.47(17) . .
O1 Zn1 O2 C10 176.69(18) 5_565 .
O2 Zn1 O2 Zn2 -41.37(7) 2 5_565
N1 Zn1 O2 Zn2 93.51(9) 2 5_565
N1 Zn1 O2 Zn2 -177.04(9) . 5_565
O1 Zn1 O2 Zn2 -82.68(9) . 5_565
O1 Zn1 O2 Zn2 0.54(7) 5_565 5_565
O4 C11 O4 Zn2 178.39(15) 2_556 .
C11 C11 O4 Zn2 -1.61(15) 5_566 .
O2 Zn2 O4 C11 -52.5(4) 2 .
O2 Zn2 O4 C11 -168.43(13) 5_565 .
O4 Zn2 O4 C11 1.88(18) 6_565 .
O1W Zn2 O4 C11 98.92(14) . .
O1 Zn2 O4 C11 -93.70(13) . .
