#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:23:26 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179628 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/92/4509205.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509205
loop_
_publ_author_name
'Feng, Lu'
'Chen, Zhenxia'
'Liao, Tengbiao'
'Li, Peng'
'Jia, Yu'
'Liu, Xiaofeng'
'Yang, Yongtai'
'Zhou, Yaming'
_publ_section_title
;
 Supramolecular Isomerism of Metal−Organic Frameworks Derived from
 a Bicarboxylate Linker with Two Distinct Binding Motifs
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1505
_journal_paper_doi               10.1021/cg801026y
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C14 H10 Cu O5'
_chemical_formula_weight         321.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           80
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw'
_symmetry_space_group_name_H-M   'I 41'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.119(5)
_cell_length_b                   18.119(5)
_cell_length_c                   12.935(5)
_cell_measurement_reflns_used    890
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.844
_cell_measurement_theta_min      2.959
_cell_volume                     4247(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0870
_diffrn_reflns_av_sigmaI/netI    0.0835
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8782
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    1.038
_exptl_absorpt_correction_T_max  0.9033
_exptl_absorpt_correction_T_min  0.8193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.007
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.552
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.130
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -10(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         3529
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0809
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1103P)²+12.6674P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2045
_refine_ls_wR_factor_ref         0.2087
_reflns_number_gt                3113
_reflns_number_total             3529
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg801026ysup2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        4246(2)
_cod_original_sg_symbol_H-M      I4(1)
_cod_database_code               4509205
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'
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
Cu1 Cu 1.03859(5) 0.56162(5) 1.09725(7) 0.0358(3) Uani 1 1 d .
O1 O 1.0954(5) 0.6650(5) 1.0975(12) 0.093(3) Uani 1 1 d D
O2 O 0.9579(4) 0.5899(3) 0.9986(5) 0.0457(15) Uani 1 1 d .
O3 O 0.9074(4) 0.4809(4) 0.9835(5) 0.0499(16) Uani 1 1 d .
O4 O 0.5888(3) 0.5242(3) 0.4662(5) 0.0432(14) Uani 1 1 d .
O5 O 0.4974(3) 0.6030(3) 0.4425(5) 0.0425(14) Uani 1 1 d .
C1 C 0.9122(5) 0.5494(5) 0.9592(7) 0.0386(19) Uani 1 1 d .
C2 C 0.8567(5) 0.5758(5) 0.8896(8) 0.047(2) Uani 1 1 d .
C3 C 0.7925(5) 0.5358(5) 0.8698(7) 0.050(2) Uani 1 1 d .
H3A H 0.7862 0.4903 0.9018 0.060 Uiso 1 1 calc R
C4 C 0.7375(6) 0.5616(6) 0.8038(8) 0.059(3) Uani 1 1 d .
H4A H 0.6955 0.5330 0.7932 0.070 Uiso 1 1 calc R
C5 C 0.7439(5) 0.6284(5) 0.7537(7) 0.044(2) Uani 1 1 d .
C6 C 0.8096(5) 0.6713(5) 0.7744(7) 0.044(2) Uani 1 1 d .
H6A H 0.8161 0.7168 0.7424 0.053 Uiso 1 1 calc R
C7 C 0.8624(5) 0.6449(5) 0.8415(9) 0.050(2) Uani 1 1 d .
H7A H 0.9035 0.6741 0.8554 0.060 Uiso 1 1 calc R
C8 C 0.6903(5) 0.6582(5) 0.6803(7) 0.0403(19) Uani 1 1 d .
C9 C 0.6698(5) 0.7306(5) 0.6787(7) 0.0428(19) Uani 1 1 d .
H9A H 0.6935 0.7627 0.7239 0.051 Uiso 1 1 calc R
C10 C 0.6160(5) 0.7594(5) 0.6144(8) 0.052(2) Uani 1 1 d .
H10A H 0.6060 0.8097 0.6128 0.062 Uiso 1 1 calc R
C11 C 0.5782(5) 0.7106(5) 0.5531(7) 0.0417(19) Uani 1 1 d .
H11A H 0.5403 0.7271 0.5104 0.050 Uiso 1 1 calc R
C12 C 0.5965(4) 0.6378(5) 0.5552(7) 0.0387(18) Uani 1 1 d .
C13 C 0.6501(5) 0.6102(5) 0.6206(6) 0.041(2) Uani 1 1 d .
H13A H 0.6589 0.5597 0.6241 0.049 Uiso 1 1 calc R
C14 C 0.5576(5) 0.5830(5) 0.4796(7) 0.0354(18) Uani 1 1 d .
H1A H 1.104(6) 0.7115(14) 1.098(18) 0.14(7) Uiso 1 1 d D
H1B H 1.139(3) 0.646(5) 1.100(14) 0.08(4) Uiso 1 1 d 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'
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
O3 Cu1 O4 170.5(3) 6_654 7_645
O3 Cu1 O5 87.7(3) 6_654 4_565
O4 Cu1 O5 89.4(3) 7_645 4_565
O3 Cu1 O2 89.2(3) 6_654 .
O4 Cu1 O2 90.7(3) 7_645 .
O5 Cu1 O2 161.9(3) 4_565 .
O3 Cu1 O1 96.1(4) 6_654 .
O4 Cu1 O1 93.3(4) 7_645 .
O5 Cu1 O1 100.7(4) 4_565 .
O2 Cu1 O1 97.4(4) . .
O3 Cu1 Cu1 86.0(2) 6_654 6_654
O4 Cu1 Cu1 84.59(18) 7_645 6_654
O5 Cu1 Cu1 81.80(18) 4_565 6_654
O2 Cu1 Cu1 80.19(18) . 6_654
O1 Cu1 Cu1 176.7(3) . 6_654
Cu1 O1 H1A 162(8) . .
Cu1 O1 H1B 95(7) . .
H1A O1 H1B 103(3) . .
C1 O2 Cu1 127.4(6) . .
C1 O3 Cu1 122.6(6) . 6_654
C14 O4 Cu1 119.9(6) . 8_463
C14 O5 Cu1 122.3(5) . 3_644
O2 C1 O3 121.7(9) . .
O2 C1 C2 122.7(8) . .
O3 C1 C2 115.4(8) . .
C3 C2 C7 116.4(9) . .
C3 C2 C1 121.9(8) . .
C7 C2 C1 121.6(8) . .
C4 C3 C2 122.4(9) . .
C4 C3 H3A 118.8 . .
C2 C3 H3A 118.8 . .
C5 C4 C3 121.5(9) . .
C5 C4 H4A 119.2 . .
C3 C4 H4A 119.2 . .
C4 C5 C6 117.0(8) . .
C4 C5 C8 125.0(8) . .
C6 C5 C8 118.0(8) . .
C7 C6 C5 120.2(8) . .
C7 C6 H6A 119.9 . .
C5 C6 H6A 119.9 . .
C6 C7 C2 122.5(8) . .
C6 C7 H7A 118.8 . .
C2 C7 H7A 118.8 . .
C9 C8 C13 117.2(8) . .
C9 C8 C5 123.1(8) . .
C13 C8 C5 119.0(8) . .
C8 C9 C10 124.3(8) . .
C8 C9 H9A 117.9 . .
C10 C9 H9A 117.9 . .
C11 C10 C9 117.2(8) . .
C11 C10 H10A 121.4 . .
C9 C10 H10A 121.4 . .
C12 C11 C10 119.4(8) . .
C12 C11 H11A 120.3 . .
C10 C11 H11A 120.3 . .
C11 C12 C13 122.3(8) . .
C11 C12 C14 119.6(7) . .
C13 C12 C14 118.0(7) . .
C8 C13 C12 119.2(8) . .
C8 C13 H13A 120.4 . .
C12 C13 H13A 120.4 . .
O4 C14 O5 127.3(8) . .
O4 C14 C12 115.9(8) . .
O5 C14 C12 116.8(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O3 1.928(7) 6_654
Cu1 O4 1.976(6) 7_645
Cu1 O5 2.005(6) 4_565
Cu1 O2 2.007(7) .
Cu1 O1 2.138(8) .
Cu1 Cu1 2.6347(19) 6_654
O1 H1A 0.86(2) .
O1 H1B 0.86(2) .
O2 C1 1.219(11) .
O3 C1 1.283(11) .
O3 Cu1 1.928(7) 6_654
O4 C14 1.218(10) .
O4 Cu1 1.976(6) 8_463
O5 C14 1.247(10) .
O5 Cu1 2.005(6) 3_644
C1 C2 1.432(14) .
C2 C3 1.394(13) .
C2 C7 1.403(13) .
C3 C4 1.392(13) .
C3 H3A 0.9300 .
C4 C5 1.378(14) .
C4 H4A 0.9300 .
C5 C6 1.446(12) .
C5 C8 1.462(12) .
C6 C7 1.377(13) .
C6 H6A 0.9300 .
C7 H7A 0.9300 .
C8 C9 1.364(12) .
C8 C13 1.371(12) .
C9 C10 1.383(12) .
C9 H9A 0.9300 .
C10 C11 1.372(13) .
C10 H10A 0.9300 .
C11 C12 1.360(12) .
C11 H11A 0.9300 .
C12 C13 1.382(12) .
C12 C14 1.562(12) .
C13 H13A 0.9300 .
