#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:33:12 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180342 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/11/7201181.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_7201181
loop_
_publ_author_name
'Zhang, Lei'
'Li, Zhao-Ji'
'Lin, Qi-Pu'
'Zhang, Jian'
'Yin, Pei-Xiu'
'Qin, Ye-Yan'
'Cheng, Jian-Kai'
'Yao, Yuan-Gen'
_publ_section_title
;
 Novel (3,6)-connected network and (4,6)-connected framework in two
 copper(II) and cadmium(II) complexes of flexible
 (2S,3S,4R,5R)-tetrahydrofurantetracarboxylic acid: synthesis,
 structure, thermostability, and luminescence studies
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1934
_journal_paper_doi               10.1039/b905794c
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C20 H14 Cu2 N2 O10'
_chemical_formula_weight         569.41
_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                 96.066(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2243(8)
_cell_length_b                   12.1310(12)
_cell_length_c                   22.654(3)
_cell_measurement_reflns_used    4193
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.4686
_cell_volume                     1974.2(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            15100
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.47
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.221
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.916
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4541
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0549
_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)+(0.0825P)²+3.9910P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1490
_reflns_number_gt                3870
_reflns_number_total             4541
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b905794c.txt
_cod_data_source_block           a
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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_sg_symbol_H-M      P2(1)/c
_cod_database_code               7201181
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
Cu1 Cu -0.68309(7) -0.33722(4) 0.27928(2) 0.02064(16) Uani 1 1 d . . .
Cu2 Cu -0.23772(7) -0.35202(4) 0.35969(2) 0.01961(16) Uani 1 1 d . . .
C1 C -0.9158(6) -0.1286(3) 0.27755(18) 0.0190(8) Uani 1 1 d . . .
H1A H -0.9958 -0.1162 0.2404 0.023 Uiso 1 1 calc R . .
C2 C -0.9015(5) -0.0211(3) 0.31359(18) 0.0197(8) Uani 1 1 d . . .
H2A H -0.9268 -0.0397 0.3541 0.024 Uiso 1 1 calc R . .
C3 C -0.6942(6) 0.0122(3) 0.31667(19) 0.0203(8) Uani 1 1 d . . .
H3A H -0.6493 0.0439 0.3554 0.024 Uiso 1 1 calc R . .
C4 C -0.5991(6) -0.0987(3) 0.30609(18) 0.0198(8) Uani 1 1 d . . .
H4A H -0.4866 -0.0833 0.2868 0.024 Uiso 1 1 calc R . .
C5 C -0.9946(5) -0.2227(3) 0.31108(18) 0.0192(8) Uani 1 1 d . . .
C6 C -1.0373(6) 0.0696(4) 0.2918(2) 0.0252(9) Uani 1 1 d . . .
C7 C -0.6500(5) 0.0862(3) 0.26577(18) 0.0183(8) Uani 1 1 d . . .
C8 C -0.5432(6) -0.1714(3) 0.36065(19) 0.0218(8) Uani 1 1 d . . .
C9 C -0.1222(8) -0.2100(5) 0.4665(3) 0.0438(13) Uani 1 1 d . . .
H9A H -0.1038 -0.1523 0.4407 0.053 Uiso 1 1 calc R . .
C10 C -0.0923(10) -0.1923(6) 0.5282(3) 0.0604(18) Uani 1 1 d . . .
H10A H -0.0546 -0.1233 0.5427 0.072 Uiso 1 1 calc R . .
C11 C -0.1184(9) -0.2756(6) 0.5666(3) 0.0565(18) Uani 1 1 d . . .
H11A H -0.0988 -0.2635 0.6073 0.068 Uiso 1 1 calc R . .
C12 C -0.1740(7) -0.3782(5) 0.5451(2) 0.0408(13) Uani 1 1 d . . .
C13 C -0.2054(8) -0.4729(6) 0.5811(2) 0.0527(17) Uani 1 1 d . . .
H13A H -0.1838 -0.4672 0.6221 0.063 Uiso 1 1 calc R . .
C14 C -0.2649(7) -0.5691(6) 0.5568(3) 0.0486(16) Uani 1 1 d . . .
H14A H -0.2866 -0.6279 0.5815 0.058 Uiso 1 1 calc R . .
C15 C -0.2959(7) -0.5835(5) 0.4939(2) 0.0376(12) Uani 1 1 d . . .
C16 C -0.3548(8) -0.6817(5) 0.4657(3) 0.0468(15) Uani 1 1 d . . .
H16A H -0.3789 -0.7433 0.4881 0.056 Uiso 1 1 calc R . .
C17 C -0.3768(9) -0.6867(5) 0.4049(3) 0.0493(15) Uani 1 1 d . . .
H17A H -0.4158 -0.7517 0.3857 0.059 Uiso 1 1 calc R . .
C18 C -0.3401(7) -0.5933(4) 0.3723(2) 0.0353(11) Uani 1 1 d . . .
H18A H -0.3531 -0.5978 0.3311 0.042 Uiso 1 1 calc R . .
C19 C -0.2638(6) -0.4933(4) 0.4576(2) 0.0288(10) Uani 1 1 d . . .
C20 C -0.2017(6) -0.3900(4) 0.4833(2) 0.0298(10) Uani 1 1 d . . .
O1 O -0.8977(4) -0.3082(2) 0.32393(13) 0.0219(6) Uani 1 1 d . . .
O2 O -1.1540(4) -0.2116(2) 0.32691(15) 0.0254(7) Uani 1 1 d . . .
O3 O -1.1795(4) 0.0394(3) 0.25724(17) 0.0329(8) Uani 1 1 d . . .
O4 O -1.0026(5) 0.1651(3) 0.30805(16) 0.0365(8) Uani 1 1 d . . .
O5 O -0.7495(4) 0.0737(3) 0.21707(13) 0.0249(6) Uani 1 1 d . . .
O6 O -0.5073(4) 0.1466(3) 0.27463(14) 0.0255(7) Uani 1 1 d . . .
O7 O -0.5117(6) -0.1302(3) 0.40984(17) 0.0478(11) Uani 1 1 d . . .
O8 O -0.5248(4) -0.2742(2) 0.34873(13) 0.0221(6) Uani 1 1 d . . .
O9 O -0.7292(4) -0.1545(2) 0.26378(13) 0.0193(6) Uani 1 1 d . . .
N1 N -0.1760(5) -0.3069(3) 0.44458(17) 0.0279(8) Uani 1 1 d . . .
N2 N -0.2875(5) -0.4983(3) 0.39761(17) 0.0258(8) Uani 1 1 d . . .
O1W O -0.342(3) 0.0428(11) 0.4849(9) 0.211(10) Uani 0.657(17) 1 d P A 1
O1W' O -0.247(3) 0.0480(16) 0.4066(11) 0.109(9) Uani 0.343(17) 1 d P 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'
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
O3 Cu1 O6 91.04(14) 2_345 2_445 ?
O3 Cu1 O1 87.81(13) 2_345 . ?
O6 Cu1 O1 171.18(13) 2_445 . ?
O3 Cu1 O8 149.24(14) 2_345 . ?
O6 Cu1 O8 98.61(13) 2_445 . ?
O1 Cu1 O8 86.74(12) . . ?
O3 Cu1 O9 129.15(13) 2_345 . ?
O6 Cu1 O9 95.95(12) 2_445 . ?
O1 Cu1 O9 78.10(11) . . ?
O8 Cu1 O9 79.03(11) . . ?
O5 Cu2 O2 92.90(13) 2_445 1_655 ?
O5 Cu2 N1 164.97(15) 2_445 . ?
O2 Cu2 N1 94.54(15) 1_655 . ?
O5 Cu2 N2 88.83(14) 2_445 . ?
O2 Cu2 N2 172.36(14) 1_655 . ?
N1 Cu2 N2 82.16(16) . . ?
O5 Cu2 O8 97.94(12) 2_445 . ?
O2 Cu2 O8 85.00(11) 1_655 . ?
N1 Cu2 O8 95.71(13) . . ?
N2 Cu2 O8 102.14(13) . . ?
O9 C1 C5 110.6(3) . . ?
O9 C1 C2 106.7(3) . . ?
C5 C1 C2 112.4(3) . . ?
O9 C1 H1A 109.1 . . ?
C5 C1 H1A 109.1 . . ?
C2 C1 H1A 109.1 . . ?
C6 C2 C1 115.9(4) . . ?
C6 C2 C3 114.5(3) . . ?
C1 C2 C3 104.8(3) . . ?
C6 C2 H2A 107.1 . . ?
C1 C2 H2A 107.1 . . ?
C3 C2 H2A 107.1 . . ?
C7 C3 C4 105.3(3) . . ?
C7 C3 C2 113.6(3) . . ?
C4 C3 C2 102.2(3) . . ?
C7 C3 H3A 111.7 . . ?
C4 C3 H3A 111.7 . . ?
C2 C3 H3A 111.7 . . ?
O9 C4 C8 111.3(3) . . ?
O9 C4 C3 104.1(3) . . ?
C8 C4 C3 117.4(3) . . ?
O9 C4 H4A 107.9 . . ?
C8 C4 H4A 107.9 . . ?
C3 C4 H4A 107.9 . . ?
O2 C5 O1 121.7(4) . . ?
O2 C5 C1 118.0(4) . . ?
O1 C5 C1 120.3(3) . . ?
O4 C6 O3 125.2(4) . . ?
O4 C6 C2 118.6(4) . . ?
O3 C6 C2 116.2(4) . . ?
O5 C7 O6 126.1(4) . . ?
O5 C7 C3 116.5(4) . . ?
O6 C7 C3 117.0(4) . . ?
O7 C8 O8 125.2(4) . . ?
O7 C8 C4 120.4(4) . . ?
O8 C8 C4 114.3(4) . . ?
N1 C9 C10 121.2(6) . . ?
N1 C9 H9A 119.4 . . ?
C10 C9 H9A 119.4 . . ?
C11 C10 C9 120.3(6) . . ?
C11 C10 H10A 119.9 . . ?
C9 C10 H10A 119.9 . . ?
C10 C11 C12 120.0(5) . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C11 C12 C20 116.8(6) . . ?
C11 C12 C13 125.2(5) . . ?
C20 C12 C13 118.0(6) . . ?
C14 C13 C12 121.6(5) . . ?
C14 C13 H13A 119.2 . . ?
C12 C13 H13A 119.2 . . ?
C13 C14 C15 121.7(5) . . ?
C13 C14 H14A 119.2 . . ?
C15 C14 H14A 119.2 . . ?
C16 C15 C19 117.2(5) . . ?
C16 C15 C14 124.7(5) . . ?
C19 C15 C14 118.1(6) . . ?
C17 C16 C15 119.7(5) . . ?
C17 C16 H16A 120.2 . . ?
C15 C16 H16A 120.2 . . ?
C16 C17 C18 119.2(6) . . ?
C16 C17 H17A 120.4 . . ?
C18 C17 H17A 120.4 . . ?
N2 C18 C17 122.7(5) . . ?
N2 C18 H18A 118.7 . . ?
C17 C18 H18A 118.7 . . ?
N2 C19 C15 122.9(5) . . ?
N2 C19 C20 116.6(4) . . ?
C15 C19 C20 120.5(5) . . ?
N1 C20 C12 123.6(5) . . ?
N1 C20 C19 116.3(4) . . ?
C12 C20 C19 120.1(5) . . ?
C5 O1 Cu1 118.3(3) . . ?
C5 O2 Cu2 110.1(3) . 1_455 ?
C6 O3 Cu1 112.6(3) . 2_355 ?
C7 O5 Cu2 133.9(3) . 2_455 ?
C7 O6 Cu1 125.3(3) . 2_455 ?
C8 O8 Cu1 118.3(3) . . ?
C8 O8 Cu2 119.6(3) . . ?
Cu1 O8 Cu2 111.56(13) . . ?
C4 O9 C1 108.1(3) . . ?
C4 O9 Cu1 106.4(2) . . ?
C1 O9 Cu1 107.7(2) . . ?
C9 N1 C20 118.1(5) . . ?
C9 N1 Cu2 129.2(4) . . ?
C20 N1 Cu2 112.6(3) . . ?
C18 N2 C19 118.3(4) . . ?
C18 N2 Cu2 129.5(3) . . ?
C19 N2 Cu2 112.2(3) . . ?
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
Cu1 O3 1.933(3) 2_345 ?
Cu1 O6 1.943(3) 2_445 ?
Cu1 O1 1.970(3) . ?
Cu1 O8 1.997(3) . ?
Cu1 O9 2.263(3) . ?
Cu2 O5 1.952(3) 2_445 ?
Cu2 O2 1.978(3) 1_655 ?
Cu2 N1 2.004(4) . ?
Cu2 N2 2.021(4) . ?
Cu2 O8 2.269(3) . ?
C1 O9 1.450(5) . ?
C1 C5 1.515(5) . ?
C1 C2 1.536(6) . ?
C1 H1A 0.9800 . ?
C2 C6 1.521(6) . ?
C2 C3 1.546(6) . ?
C2 H2A 0.9800 . ?
C3 C7 1.522(6) . ?
C3 C4 1.540(6) . ?
C3 H3A 0.9800 . ?
C4 O9 1.439(5) . ?
C4 C8 1.538(6) . ?
C4 H4A 0.9800 . ?
C5 O2 1.249(5) . ?
C5 O1 1.268(5) . ?
C6 O4 1.233(6) . ?
C6 O3 1.278(6) . ?
C7 O5 1.261(5) . ?
C7 O6 1.263(5) . ?
C8 O7 1.221(6) . ?
C8 O8 1.285(5) . ?
C9 N1 1.318(7) . ?
C9 C10 1.408(8) . ?
C9 H9A 0.9300 . ?
C10 C11 1.359(10) . ?
C10 H10A 0.9300 . ?
C11 C12 1.381(9) . ?
C11 H11A 0.9300 . ?
C12 C20 1.399(7) . ?
C12 C13 1.441(9) . ?
C13 C14 1.341(10) . ?
C13 H13A 0.9300 . ?
C14 C15 1.428(8) . ?
C14 H14A 0.9300 . ?
C15 C16 1.396(9) . ?
C15 C19 1.403(7) . ?
C16 C17 1.371(9) . ?
C16 H16A 0.9300 . ?
C17 C18 1.393(7) . ?
C17 H17A 0.9300 . ?
C18 N2 1.324(6) . ?
C18 H18A 0.9300 . ?
C19 N2 1.353(6) . ?
C19 C20 1.435(7) . ?
C20 N1 1.362(6) . ?
O2 Cu2 1.978(3) 1_455 ?
O3 Cu1 1.933(3) 2_355 ?
O5 Cu2 1.952(3) 2_455 ?
O6 Cu1 1.943(3) 2_455 ?
