#------------------------------------------------------------------------------
#$Date: 2019-11-28 20:52:00 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244588 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/91/7239178.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_7239178
loop_
_publ_author_name
'Guo, Zhengang'
'Reddy, M. V.'
'Goh, Bee Min'
'San, Angela Koh Phei'
'Bao, Qiaoliang'
'Loh, Kian Ping'
_publ_section_title
;
 Electrochemical performance of graphene and copper oxide composites
 synthesized from a metal--organic framework (Cu-MOF)
;
_journal_issue                   41
_journal_name_full               'RSC Advances'
_journal_page_first              19051
_journal_paper_doi               10.1039/c3ra43308k
_journal_volume                  3
_journal_year                    2013
_chemical_formula_sum            'C27 H31 Cu2 O18'
_chemical_formula_weight         770.60
_chemical_name_common            Cu2C27H31O18
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_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                90.00
_cell_angle_beta                 114.241(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.4482(19)
_cell_length_b                   14.1872(17)
_cell_length_c                   7.1744(8)
_cell_measurement_reflns_used    865
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.72
_cell_volume                     1526.6(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5515
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    1.477
_exptl_absorpt_correction_T_max  0.8910
_exptl_absorpt_correction_T_min  0.7566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2008)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             790
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         1829
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0418
_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)+(0.0694P)²+5.5751P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1271
_reflns_number_gt                1690
_reflns_number_total             1829
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra43308k.txt
_cod_data_source_block           b634c2m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'Not Measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7239178
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1X C 0.3480(17) -0.0306(18) 0.435(3) 0.080(8) Uani 0.25 1 d PDU A -2
H1X1 H 0.3818 -0.0068 0.5740 0.121 Uiso 0.25 1 calc PR A -2
H1X2 H 0.3775 -0.0867 0.4128 0.121 Uiso 0.25 1 calc PR A -2
H1X3 H 0.2874 -0.0469 0.4179 0.121 Uiso 0.25 1 calc PR A -2
O1X O 0.2954(11) 0.009(2) 0.089(2) 0.055(4) Uani 0.25 1 d PDU A -2
H1X H 0.2415 0.0239 0.0499 0.082 Uiso 0.25 1 calc PR A -2
C2X C 0.344(2) 0.0406(18) 0.290(3) 0.085(9) Uani 0.25 1 d PDU A -2
H2X1 H 0.3151 0.0977 0.3147 0.101 Uiso 0.25 1 calc PR A -2
H2X2 H 0.4051 0.0576 0.3091 0.101 Uiso 0.25 1 calc PR A -2
C1S C 0.2852(14) 0.0000 0.023(4) 0.055(4) Uani 0.50 2 d SPDU B 1
H1S1 H 0.2595 0.0113 -0.1252 0.082 Uiso 0.25 1 calc PR B 1
H1S2 H 0.2661 0.0499 0.0901 0.082 Uiso 0.25 1 calc PR B 1
H1S3 H 0.2648 -0.0612 0.0503 0.082 Uiso 0.25 1 calc PR B 1
C2S C 0.4368(9) 0.0000 0.301(3) 0.062(5) Uani 0.50 2 d SPD . 1
C4S C 0.4721(9) 0.0000 0.661(2) 0.058(4) Uani 0.50 2 d SPD . 1
C3S C 0.4089(10) 0.0000 0.460(2) 0.066(5) Uani 0.50 2 d SPD C 1
H3S H 0.3471 0.0000 0.4313 0.079 Uiso 0.50 2 calc SPR C 1
C5S C 0.4351(12) 0.0000 0.808(3) 0.062(5) Uani 0.50 2 d SP . 1
O1S O 0.3768(8) 0.0000 0.096(2) 0.071(3) Uani 0.50 2 d SPD B 1
O3S O 0.3512(9) 0.0000 0.751(2) 0.080(4) Uani 0.50 2 d SP D 1
H3S1 H 0.3393 0.0000 0.8541 0.120 Uiso 0.50 2 calc SPR D 1
O2S O 0.4827(19) 0.0000 1.008(6) 0.110(7) Uani 0.50 2 d SPU . 1
Cu1 Cu 0.53876(3) 0.5000 0.69769(7) 0.00678(18) Uani 1 2 d S . .
O1 O 0.55116(14) 0.59469(16) 0.3205(3) 0.0160(5) Uani 1 1 d . . .
O2 O 0.61571(15) 0.59666(17) 0.6615(3) 0.0180(5) Uani 1 1 d . . .
O3 O 0.6047(2) 0.5000 1.0268(5) 0.0162(7) Uani 1 2 d S . .
H3O H 0.597(3) 0.537(3) 1.083(6) 0.019 Uiso 1 1 d . . .
O4 O 0.60938(14) 0.71352(16) 0.1265(3) 0.0160(5) Uani 1 1 d . . .
C1 C 0.61036(18) 0.6217(2) 0.4886(4) 0.0102(5) Uani 1 1 d . . .
C2 C 0.68112(19) 0.6884(2) 0.4868(4) 0.0111(6) Uani 1 1 d . . .
C3 C 0.67867(19) 0.7328(2) 0.3087(4) 0.0117(6) Uani 1 1 d . . .
C4 C 0.75253(19) 0.7063(2) 0.6738(4) 0.0118(6) Uani 1 1 d . . .
H4 H 0.7541 0.6758 0.7930 0.014 Uiso 1 1 calc R . .
C5 C 0.5997(2) 0.7711(2) -0.0449(5) 0.0174(6) Uani 1 1 d . . .
H5A H 0.5478 0.7499 -0.1655 0.026 Uiso 1 1 calc R . .
H5B H 0.6534 0.7660 -0.0714 0.026 Uiso 1 1 calc R . .
H5C H 0.5912 0.8369 -0.0153 0.026 Uiso 1 1 calc R . .
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
O1X C2X C1X 111.0(18) . .
O1S C2S C3S 122.3(13) . .
O1S C2S C4S 116.1(15) . 5_656
C3S C2S C4S 121.6(14) . 5_656
C3S C4S C2S 118.9(14) . 5_656
C3S C4S C5S 113.8(15) . .
C2S C4S C5S 127.2(16) 5_656 .
C4S C3S C2S 119.5(14) . .
O3S C5S O2S 115(2) . .
O3S C5S C4S 120.3(18) . .
O2S C5S C4S 124.2(19) . .
O3S C5S O2S 141(2) . 5_657
O2S C5S O2S 25(2) . 5_657
C4S C5S O2S 98.8(17) . 5_657
C1S O1S C2S 126.5(17) . .
O2S O2S C5S 89(7) 5_657 .
O2S O2S C5S 65(6) 5_657 5_657
C5S O2S C5S 155(2) . 5_657
O2 Cu1 O2 89.13(15) . 6_565
O2 Cu1 O1 169.43(9) . 5_666
O2 Cu1 O1 91.28(11) 6_565 5_666
O2 Cu1 O1 91.28(11) . 2_656
O2 Cu1 O1 169.43(9) 6_565 2_656
O1 Cu1 O1 86.41(14) 5_666 2_656
O2 Cu1 O3 94.79(9) . .
O2 Cu1 O3 94.79(9) 6_565 .
O1 Cu1 O3 95.71(9) 5_666 .
O1 Cu1 O3 95.71(9) 2_656 .
O2 Cu1 Cu1 84.78(7) . 5_666
O2 Cu1 Cu1 84.78(7) 6_565 5_666
O1 Cu1 Cu1 84.74(7) 5_666 5_666
O1 Cu1 Cu1 84.74(7) 2_656 5_666
O3 Cu1 Cu1 179.39(9) . 5_666
C1 O1 Cu1 122.55(19) . 5_666
C1 O2 Cu1 122.83(19) . .
C3 O4 C5 117.6(2) . .
O2 C1 O1 124.9(3) . .
O2 C1 C2 116.4(2) . .
O1 C1 C2 118.7(2) . .
C4 C2 C3 119.3(3) . .
C4 C2 C1 117.0(2) . .
C3 C2 C1 123.6(3) . .
O4 C3 C4 122.8(3) . 7_666
O4 C3 C2 118.7(3) . .
C4 C3 C2 118.5(3) 7_666 .
C3 C4 C2 122.2(3) 7_666 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1X C2X 1.430(18) .
O1X C2X 1.409(18) .
C1S O1S 1.377(19) .
C2S O1S 1.39(2) .
C2S C3S 1.394(10) .
C2S C4S 1.408(9) 5_656
C4S C3S 1.389(10) .
C4S C2S 1.408(9) 5_656
C4S C5S 1.42(2) .
C5S O3S 1.27(2) .
C5S O2S 1.32(4) .
C5S O2S 1.45(4) 5_657
O2S O2S 0.62(5) 5_657
O2S C5S 1.45(4) 5_657
Cu1 O2 1.954(2) .
Cu1 O2 1.954(2) 6_565
Cu1 O1 1.962(2) 5_666
Cu1 O1 1.962(2) 2_656
Cu1 O3 2.156(3) .
Cu1 Cu1 2.5889(9) 5_666
O1 C1 1.259(4) .
O1 Cu1 1.962(2) 5_666
O2 C1 1.259(4) .
O4 C3 1.363(3) .
O4 C5 1.430(4) .
C1 C2 1.504(4) .
C2 C4 1.396(4) .
C2 C3 1.410(4) .
C3 C4 1.388(4) 7_666
C4 C3 1.388(4) 7_666
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
O1X H1X O3 0.84 2.21 2.985(18) 152.5 3_444
O3S H3S1 O1S 0.84 1.59 2.34(2) 147.0 1_556
O3 H3O O1 0.70(4) 2.29(4) 2.923(4) 153(4) 1_556
O3 H3O O4 0.70(4) 2.53(4) 3.106(2) 142(4) 1_556
