#------------------------------------------------------------------------------
#$Date: 2016-11-08 21:40:51 +0200 (Tue, 08 Nov 2016) $
#$Revision: 188131 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/05/7040511.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_7040511
loop_
_publ_author_name
'Yan, Yang-Tian'
'Zhang, Wen-Yan'
'Wu, Yun-Long'
'Li, Jiang'
'Xi, Zheng-Ping'
'Wang, Yao-Yu'
'Hou, Lei'
_publ_section_title
;
 Four new 3D metal-organic frameworks constructed by the asymmetrical
 pentacarboxylate: gas sorption behaviour and magnetic properties.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15473
_journal_page_last               15480
_journal_paper_doi               10.1039/c6dt02846b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C23 H9 Cu2 O12'
_chemical_formula_sum            'C23 H9 Cu2 O12'
_chemical_formula_weight         604.38
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/cc1knpyv
_audit_creation_date             2016-08-17
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.07.26 svn.r3321 for OlexSys, GUI svn.r5206)
;
_audit_update_record
;
2016-08-23 deposited with the CCDC.
2016-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   18.5085(6)
_cell_length_b                   18.5085(6)
_cell_length_c                   22.9306(11)
_cell_measurement_reflns_used    5011
_cell_measurement_temperature    296
_cell_measurement_theta_max      52.800
_cell_measurement_theta_min      2.757
_cell_volume                     6802.8(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.0
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19853
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        60.190
_diffrn_reflns_theta_max         60.190
_diffrn_reflns_theta_min         2.757
_exptl_absorpt_coefficient_mu    1.470
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.6039
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1113 before and 0.0412 after correction.
The Ratio of minimum to maximum transmission is 0.8033.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.885
_exptl_crystal_description       block
_exptl_crystal_F_000             1806
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1880
_refine_ls_number_restraints     112
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1733P)²+2.8878P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2346
_refine_ls_wR_factor_ref         0.2723
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1284
_reflns_number_total             1880
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt02846b2.cif
_cod_data_source_block           1_sq
_cod_depositor_comments
;Adding full bibliography for 7040511--7040514.cif.

 Adding full bibliography for 7040511--7040514.cif.
;
_cod_database_code               7040511
_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_max   0.867
_shelx_estimated_absorpt_t_min   0.843
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C8-C10
 1.5 with sigma of 0.01
 C10-O3 = C10-O4
 1.25 with sigma of 0.01
 O3-O4
 2.2 with sigma of 0.01
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(O1WB)=Sof(H1WC)=Sof(H1WD)=0.5*(1-FVAR(2))
 Sof(O1WA)=Sof(H1WA)=Sof(H1WB)=0.5*FVAR(2)
 Fixed Sof: H8(0.25) O3(0.25) O4(0.25) C10(0.25)
5.a Riding coordinates:
 O1WA(H1WA,H1WB), C8(H8), O1WB(H1WC,H1WD)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C7(H7), C9(H9)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-y, -x, -z+1/2'
'x-y, -y, -z'
'x, x-y, -z+1/2'
'y, x, -z'
'-x+y, y, -z+1/2'
'-x, -x+y, -z'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -z-1/2'
'y, x, z-1/2'
'-x+y, y, z'
'-x, -x+y, z-1/2'
'-y, -x, z'
'x-y, -y, z-1/2'
'x, x-y, 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
Cu1 Cu 0.47648(3) 0.52352(3) 0.45188(5) 0.1004(6) Uani 1 2 d S TU P . .
O1 O 0.5186(2) 0.6284(2) 0.4935(2) 0.1245(14) Uani 1 1 d . U . . .
O2 O 0.5602(3) 0.5901(2) 0.5738(2) 0.1218(13) Uani 1 1 d . U . . .
O1WA O 0.449(2) 0.551(2) 0.3643(16) 0.161(9) Uani 0.59(11) 2 d S TU P A 1
H1WA H 0.4228 0.5772 0.3582 0.241 Uiso 0.59(11) 2 d RS T P A 1
H1WB H 0.4618 0.5382 0.3318 0.241 Uiso 0.59(11) 2 d RS T P A 1
C1 C 0.5506(4) 0.6415(4) 0.5435(3) 0.1095(16) Uani 1 1 d . U . . .
C2 C 0.5805(3) 0.7257(3) 0.5691(3) 0.1089(15) Uani 1 1 d . U . . .
C4 C 0.6306(4) 0.7514(4) 0.6175(3) 0.1137(16) Uani 1 1 d . U . . .
H4 H 0.6476 0.7163 0.6337 0.136 Uiso 1 1 calc R . . . .
C3 C 0.5570(5) 0.7785(2) 0.5438(4) 0.110(2) Uani 1 2 d S TU P . .
H3 H 0.5254 0.7627 0.5098 0.132 Uiso 1 2 calc RS T P . .
C5 C 0.6565(5) 0.8283(2) 0.6426(4) 0.113(2) Uani 1 2 d S TU P . .
C6 C 0.7073(5) 0.8537(2) 0.6987(4) 0.112(2) Uani 1 2 d S TU P . .
C7 C 0.6645(8) 0.8322(4) 0.7500 0.111(3) Uani 1 4 d S TU P . .
H7 H 0.6065 0.8032 0.7500 0.133 Uiso 1 4 calc RS T P . .
C8 C 0.7930(6) 0.8965(3) 0.6976(5) 0.160(4) Uani 1 2 d DS TU P . .
H8 H 0.8221 0.9111 0.6625 0.191 Uiso 0.5 2 d RS T P B 1
O3 O 0.8255(15) 0.9127(7) 0.5890(10) 0.39(2) Uani 0.5 2 d DS TU P C 2
O4 O 0.9194(13) 0.9597(6) 0.6578(12) 0.58(4) Uani 0.5 2 d DS TU P C 2
C10 C 0.8446(12) 0.9223(6) 0.6423(8) 0.202(10) Uani 0.5 2 d DS TU P C 2
C9 C 0.8323(10) 0.9161(5) 0.7500 0.190(7) Uani 1 4 d S TU P C .
H9 H 0.8903 0.9451 0.7500 0.228 Uiso 1 4 calc RS T P . .
O1WB O 0.4312(17) 0.5688(17) 0.382(3) 0.135(11) Uani 0.41(11) 2 d S TU P A 2
H1WC H 0.4050 0.5950 0.3878 0.203 Uiso 0.41(11) 2 d RS T P A 2
H1WD H 0.4361 0.5639 0.3457 0.203 Uiso 0.41(11) 2 d RS T 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 0.0181 0.0091 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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 Cu1 Cu1 83.51(14) . 13_666
O1 Cu1 Cu1 83.51(14) 22_665 13_666
O1 Cu1 O1 88.9(2) . 22_665
O1 Cu1 O2 88.64(18) . 10_556
O1 Cu1 O2 167.33(19) . 13_666
O1 Cu1 O2 88.64(18) 22_665 13_666
O1 Cu1 O2 167.33(19) 22_665 10_556
O1 Cu1 O1WA 104.0(14) 22_665 .
O1 Cu1 O1WA 104.0(14) . .
O1 Cu1 O1WB 90.9(16) . .
O1 Cu1 O1WB 90.9(16) 22_665 .
O2 Cu1 Cu1 83.86(13) 13_666 13_666
O2 Cu1 Cu1 83.86(13) 10_556 13_666
O2 Cu1 O2 91.0(2) 13_666 10_556
O2 Cu1 O1WA 88.7(15) 13_666 .
O2 Cu1 O1WA 88.7(15) 10_556 .
O2 Cu1 O1WB 101.6(15) 10_556 .
O2 Cu1 O1WB 101.6(15) 13_666 .
O1WA Cu1 Cu1 169(2) . 13_666
O1WB Cu1 Cu1 172(2) . 13_666
C1 O1 Cu1 123.7(4) . .
C1 O2 Cu1 122.8(4) . 13_666
Cu1 O1WA H1WA 123.1 . .
Cu1 O1WA H1WB 127.4 . .
H1WA O1WA H1WB 109.5 . .
O1 C1 O2 126.0(6) . .
O1 C1 C2 117.0(5) . .
O2 C1 C2 117.0(6) . .
C4 C2 C1 121.0(5) . .
C4 C2 C3 119.6(6) . .
C3 C2 C1 119.4(6) . .
C2 C4 H4 119.3 . .
C2 C4 C5 121.4(6) . .
C5 C4 H4 119.3 . .
C2 C3 C2 119.8(8) . 24_565
C2 C3 H3 120.1 . .
C2 C3 H3 120.1 24_565 .
C4 C5 C4 118.1(8) 24_565 .
C4 C5 C6 120.9(4) . .
C4 C5 C6 120.9(4) 24_565 .
C7 C6 C5 117.4(7) . .
C7 C6 C8 121.4(10) . .
C8 C6 C5 121.2(9) . .
C6 C7 C6 119.4(12) 16_557 .
C6 C7 H7 120.3 . .
C6 C7 H7 120.3 16_557 .
C6 C8 H8 121.3 . .
C6 C8 C10 124.2(12) . .
C9 C8 C6 116.5(13) . .
C9 C8 H8 122.2 . .
C9 C8 C10 119.2(13) . .
O3 C10 C8 133(2) . .
O4 C10 C8 106.5(18) . .
O4 C10 O3 120.7(13) . .
C8 C9 C8 124.7(16) . 16_557
C8 C9 H9 117.6 . .
C8 C9 H9 117.6 16_557 .
Cu1 O1WB H1WC 123.3 . .
Cu1 O1WB H1WD 127.2 . .
H1WC O1WB H1WD 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 Cu1 2.673(2) 13_666
Cu1 O1 1.942(4) .
Cu1 O1 1.942(4) 22_665
Cu1 O2 1.950(4) 13_666
Cu1 O2 1.950(4) 10_556
Cu1 O1WA 2.194(18) .
Cu1 O1WB 2.16(3) .
O1 C1 1.259(7) .
O2 Cu1 1.950(4) 13_666
O2 C1 1.261(7) .
O1WA H1WA 0.8500 .
O1WA H1WB 0.8501 .
C1 C2 1.490(8) .
C2 C4 1.369(8) .
C2 C3 1.380(7) .
C4 H4 0.9300 .
C4 C5 1.380(7) .
C3 C2 1.380(7) 24_565
C3 H3 0.9300 .
C5 C4 1.380(7) 24_565
C5 C6 1.523(11) .
C6 C7 1.362(10) .
C6 C8 1.373(11) .
C7 C6 1.362(10) 16_557
C7 H7 0.9300 .
C8 H8 0.9295 .
C8 C10 1.514(10) .
C8 C9 1.357(12) .
O3 C10 1.259(10) .
O4 C10 1.251(10) .
C9 C8 1.357(12) 16_557
C9 H9 0.9300 .
O1WB H1WC 0.8499 .
O1WB H1WD 0.8500 .
