#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:15:29 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179101 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/63/4306390.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_4306390
loop_
_publ_author_name
'Zhaorui Pan'
'Hegen Zheng'
'Tianwei Wang'
'You Song'
'Yizhi Li'
'Zijian Guo'
'Stuart R. Batten'
_publ_section_title
;
Hydrothermal Synthesis, Structures, and Physical Properties of Four New
Flexible Multicarboxylate Ligands-Based Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9528
_journal_page_last               9536
_journal_paper_doi               10.1021/ic801221r
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C34 H24 Cu N2 O10'
_chemical_formula_sum            'C34 H24 Cu N2 O10'
_chemical_formula_weight         684.09
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 102.120(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.872(3)
_cell_length_b                   11.015(2)
_cell_length_c                   20.869(4)
_cell_measurement_reflns_used    1443
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      24.45
_cell_measurement_theta_min      2.49
_cell_volume                     2893.0(10)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7617
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.823
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2845
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0424
_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)+(0.06P)²+1.99P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1097
_reflns_number_gt                2484
_reflns_number_total             2845
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801221r_si_002_3.cif
_cod_data_source_block           3
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2892.9(10)
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_database_code               4306390
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
C1 C 0.65321(18) 0.4577(2) 0.35268(12) 0.0353(5) Uani 1 1 d . . .
C2 C 0.71300(18) 0.4331(2) 0.42064(12) 0.0358(5) Uani 1 1 d . . .
C3 C 0.66735(19) 0.4471(2) 0.47346(13) 0.0384(5) Uani 1 1 d . . .
H3 H 0.5964 0.4699 0.4675 0.046 Uiso 1 1 calc R . .
C4 C 0.7273(2) 0.4274(3) 0.53676(13) 0.0428(6) Uani 1 1 d . . .
C5 C 0.6796(2) 0.4470(3) 0.59454(14) 0.0488(7) Uani 1 1 d . . .
C6 C 0.83206(19) 0.3901(3) 0.54551(13) 0.0440(6) Uani 1 1 d . . .
H6 H 0.8719 0.3753 0.5874 0.053 Uiso 1 1 calc R . .
C7 C 0.87666(19) 0.3754(3) 0.49168(14) 0.0449(6) Uani 1 1 d . . .
C8 C 0.81893(19) 0.3984(2) 0.42918(13) 0.0419(6) Uani 1 1 d . . .
H8 H 0.8506 0.3908 0.3932 0.050 Uiso 1 1 calc R . .
C9 C 1.03164(19) 0.3230(2) 0.45391(12) 0.0401(5) Uani 1 1 d . . .
H9A H 1.0302 0.3981 0.4294 0.048 Uiso 1 1 calc R . .
H9B H 0.9943 0.2614 0.4247 0.048 Uiso 1 1 calc R . .
C10 C 1.14528(19) 0.2841(2) 0.47935(13) 0.0394(5) Uani 1 1 d . . .
C11 C 1.1856(2) 0.2673(2) 0.54364(13) 0.0419(6) Uani 1 1 d . . .
H11 H 1.1429 0.2783 0.5740 0.050 Uiso 1 1 calc R . .
H12 H 1.1809 0.2775 0.3909 0.050 Uiso 1 1 d R . .
C12 C 1.2087(2) 0.2666(3) 0.43541(14) 0.0468(6) Uani 1 1 d . . .
C13 C 0.5675(2) 0.2333(2) 0.22285(13) 0.0424(6) Uani 1 1 d . . .
H13 H 0.6147 0.2759 0.2030 0.051 Uiso 1 1 calc R . .
C14 C 0.5714(2) 0.1089(2) 0.22256(13) 0.0406(6) Uani 1 1 d . . .
H14 H 0.6215 0.0688 0.2041 0.049 Uiso 1 1 calc R . .
C15 C 0.5000 0.0438(3) 0.2500 0.0364(7) Uani 1 2 d S . .
C16 C 0.5000 -0.0912(3) 0.2500 0.0352(7) Uani 1 2 d S . .
C17 C 0.58924(18) -0.1562(2) 0.24429(12) 0.0367(5) Uani 1 1 d . . .
H17 H 0.6510 -0.1159 0.2403 0.044 Uiso 1 1 calc R . .
C18 C 0.58621(19) -0.2807(2) 0.24461(13) 0.0399(5) Uani 1 1 d . . .
H18 H 0.6471 -0.3232 0.2409 0.048 Uiso 1 1 calc R . .
Cu1 Cu 0.5000 0.47714(4) 0.2500 0.03611(16) Uani 1 2 d S . .
N1 N 0.5000 0.2961(3) 0.2500 0.0400(7) Uani 1 2 d S . .
N2 N 0.5000 -0.3436(3) 0.2500 0.0371(6) Uani 1 2 d S . .
O1 O 0.55115(13) 0.47357(15) 0.34488(9) 0.0388(4) Uani 1 1 d . . .
O2 O 0.69659(13) 0.46008(15) 0.30576(9) 0.0383(4) Uani 1 1 d . . .
O3 O 0.57754(14) 0.46797(17) 0.57782(10) 0.0445(5) Uani 1 1 d . . .
H3A H 0.553(3) 0.500(3) 0.6149(16) 0.053 Uiso 1 1 d . . .
O4 O 0.72519(14) 0.44463(18) 0.65001(9) 0.0465(4) Uani 1 1 d . . .
O5 O 0.98169(12) 0.33990(17) 0.50600(8) 0.0409(4) 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'
Cu Cu 0.3201 1.2651 '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
O2 C1 O1 121.0(2) . . ?
O2 C1 C2 122.3(2) . . ?
O1 C1 C2 116.7(2) . . ?
C3 C2 C8 120.3(2) . . ?
C3 C2 C1 121.7(2) . . ?
C8 C2 C1 117.9(2) . . ?
C2 C3 C4 120.0(2) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C6 C4 C3 120.0(2) . . ?
C6 C4 C5 119.7(2) . . ?
C3 C4 C5 120.3(2) . . ?
O4 C5 O3 121.9(3) . . ?
O4 C5 C4 126.1(2) . . ?
O3 C5 C4 112.0(2) . . ?
C7 C6 C4 119.3(2) . . ?
C7 C6 H6 120.3 . . ?
C4 C6 H6 120.3 . . ?
C6 C7 O5 114.5(2) . . ?
C6 C7 C8 121.0(2) . . ?
O5 C7 C8 124.4(2) . . ?
C7 C8 C2 119.3(2) . . ?
C7 C8 H8 120.3 . . ?
C2 C8 H8 120.3 . . ?
O5 C9 C10 109.7(2) . . ?
O5 C9 H9A 109.7 . . ?
C10 C9 H9A 109.7 . . ?
O5 C9 H9B 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C11 C10 C12 119.4(2) . . ?
C11 C10 C9 122.1(2) . . ?
C12 C10 C9 118.5(2) . . ?
C10 C11 C12 119.9(2) . 7_756 ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 7_756 . ?
C10 C12 C11 120.8(3) . 7_756 ?
C10 C12 H12 119.5 . . ?
C11 C12 H12 119.7 7_756 . ?
N1 C13 C14 123.4(2) . . ?
N1 C13 H13 118.3 . . ?
C14 C13 H13 118.3 . . ?
C13 C14 C15 119.3(2) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C14 C15 C14 117.5(3) . 2_655 ?
C14 C15 C16 121.26(16) . . ?
C14 C15 C16 121.26(16) 2_655 . ?
C17 C16 C17 117.5(3) 2_655 . ?
C17 C16 C15 121.27(15) 2_655 . ?
C17 C16 C15 121.27(15) . . ?
C18 C17 C16 119.6(2) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
N2 C18 C17 123.0(2) . . ?
N2 C18 H18 118.5 . . ?
C17 C18 H18 118.5 . . ?
O1 Cu1 O1 177.69(10) . 2_655 ?
O1 Cu1 N2 91.16(5) . 1_565 ?
O1 Cu1 N2 91.16(5) 2_655 1_565 ?
O1 Cu1 N1 88.84(5) . . ?
O1 Cu1 N1 88.84(5) 2_655 . ?
N2 Cu1 N1 180.000(1) 1_565 . ?
C13 N1 C13 117.2(3) 2_655 . ?
C13 N1 Cu1 121.39(16) 2_655 . ?
C13 N1 Cu1 121.39(16) . . ?
C18 N2 C18 117.4(3) . 2_655 ?
C18 N2 Cu1 121.28(15) . 1_545 ?
C18 N2 Cu1 121.28(15) 2_655 1_545 ?
C1 O1 Cu1 104.25(15) . . ?
C5 O3 H3A 109(2) . . ?
C7 O5 C9 117.6(2) . . ?
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 O2 1.225(3) . ?
C1 O1 1.301(3) . ?
C1 C2 1.489(3) . ?
C2 C3 1.363(3) . ?
C2 C8 1.391(3) . ?
C3 C4 1.400(4) . ?
C3 H3 0.9300 . ?
C4 C6 1.384(3) . ?
C4 C5 1.479(4) . ?
C5 O4 1.183(3) . ?
C5 O3 1.307(3) . ?
C6 C7 1.374(4) . ?
C6 H6 0.9300 . ?
C7 O5 1.378(3) . ?
C7 C8 1.382(4) . ?
C8 H8 0.9300 . ?
C9 O5 1.387(3) . ?
C9 C10 1.510(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.346(4) . ?
C10 C12 1.364(4) . ?
C11 C12 1.389(4) 7_756 ?
C11 H11 0.9300 . ?
C12 C11 1.389(4) 7_756 ?
C12 H12 0.9302 . ?
C13 N1 1.327(3) . ?
C13 C14 1.372(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.381(3) . ?
C14 H14 0.9300 . ?
C15 C14 1.381(3) 2_655 ?
C15 C16 1.487(5) . ?
C16 C17 1.380(3) 2_655 ?
C16 C17 1.380(3) . ?
C17 C18 1.373(3) . ?
C17 H17 0.9300 . ?
C18 N2 1.332(3) . ?
C18 H18 0.9300 . ?
Cu1 O1 1.9515(18) . ?
Cu1 O1 1.9515(18) 2_655 ?
Cu1 N2 1.975(3) 1_565 ?
Cu1 N1 1.994(3) . ?
N1 C13 1.327(3) 2_655 ?
N2 C18 1.332(3) 2_655 ?
N2 Cu1 1.975(3) 1_545 ?
O3 H3A 0.96(3) . ?
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
O3 H3A O1 0.96(3) 1.75(3) 2.623(3) 149(3) 5_666
