#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:07:06 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179913 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/08/7020846.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_7020846
loop_
_publ_author_name
'Sanz, Raúl'
'Martínez, Fernando'
'Orcajo, Gisela'
'Wojtas, Lukasz'
'Briones, David'
_publ_section_title
;
 Synthesis of a honeycomb-like Cu-based metal-organic framework and its
 carbon dioxide adsorption behaviour.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2392
_journal_page_last               2398
_journal_paper_doi               10.1039/c2dt32138f
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C11.17 H18.02 Cu2 N0.25 O10'
_chemical_formula_weight         442.85
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            9
_cell_length_a                   25.9972(11)
_cell_length_b                   25.9972(11)
_cell_length_c                   6.2587(3)
_cell_measurement_reflns_used    751
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      62.4
_cell_measurement_theta_min      3.4
_cell_volume                     3663.3(3)
_computing_cell_refinement       'APEX2 (Bruker, 2010); SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009);XPREP(Sheldrick,2008)'
_computing_publication_material  'APEX2 (Bruker, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'BRUKER SMART APEXII CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_sigmaI/netI    0.0781
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            3601
_diffrn_reflns_theta_full        65.34
_diffrn_reflns_theta_max         65.34
_diffrn_reflns_theta_min         5.90
_exptl_absorpt_coefficient_mu    3.695
_exptl_absorpt_correction_T_max  0.9298
_exptl_absorpt_correction_T_min  0.5255
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rods
_exptl_crystal_F_000             2023
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1332
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0454
_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)+(0.0629P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1198
_reflns_number_gt                984
_reflns_number_total             1332
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32138f.txt
_cod_data_source_block           mgo_mr160_01_0m
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7020846
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.29095(3) 0.01523(3) 0.34667(11) 0.0099(3) Uani 1 1 d . . .
O1 O 0.25019(14) -0.05673(14) 0.1687(5) 0.0094(7) Uani 1 1 d . . .
O2 O 0.28480(15) -0.03077(15) 0.5989(6) 0.0135(8) Uani 1 1 d . . .
O3 O 0.26622(15) -0.10919(15) 0.7890(5) 0.0115(8) Uani 1 1 d . . .
C4 C 0.1698(2) -0.1831(2) 0.5385(8) 0.0101(11) Uani 1 1 d . . .
H4 H 0.1725 -0.1939 0.6812 0.012 Uiso 1 1 calc R . .
C6 C 0.2577(2) -0.0861(2) 0.6256(8) 0.0117(11) Uani 1 1 d . . .
C8 C 0.2096(2) -0.1095(2) 0.2552(8) 0.0104(11) Uani 1 1 d . . .
C11 C 0.2121(2) -0.1273(2) 0.4669(8) 0.0111(11) Uani 1 1 d . . .
O22 O 0.0573(7) -0.1054(7) 0.853(3) 0.052(4) Uani 0.3333 1 d P . .
C21 C 0.1944(5) 0.0629(5) 0.469(2) 0.048(3) Uani 0.6667 1 d P A 1
O7 O 0.2099(2) 0.0174(2) 0.4841(8) 0.0400(12) Uani 1 1 d D A 1
O12 O 0.1802(3) -0.0266(3) 0.8931(11) 0.0410(19) Uani 0.6667 1 d P B 1
C23 C 0.1896(13) 0.0078(14) 0.668(3) 0.072(8) Uiso 0.3333 1 d PD C 2
N26 N 0.162(2) 0.0246(17) 0.803(5) 0.042(12) Uiso 0.125 1 d PD C 2
C24 C 0.1446(14) -0.0151(13) 0.984(4) 0.108(9) Uiso 0.4583 1 d PD C 2
C25 C 0.151(3) 0.067(3) 0.698(10) 0.07(2) Uiso 0.125 1 d PD C 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0119(4) 0.0062(4) 0.0101(4) 0.0004(3) -0.0006(3) 0.0034(3)
O1 0.0050(17) 0.0045(17) 0.0160(18) 0.0001(14) 0.0001(14) 0.0003(14)
O2 0.0115(18) 0.0077(19) 0.018(2) -0.0022(14) -0.0024(15) 0.0021(16)
O3 0.0095(18) 0.0093(18) 0.0111(19) -0.0006(14) -0.0002(14) 0.0011(15)
C4 0.003(2) 0.011(3) 0.016(3) -0.001(2) -0.001(2) 0.004(2)
C6 0.008(3) 0.012(3) 0.018(3) 0.000(2) 0.001(2) 0.007(2)
C8 0.012(3) 0.013(3) 0.011(3) -0.001(2) -0.001(2) 0.010(2)
C11 0.009(2) 0.011(3) 0.013(3) -0.003(2) -0.005(2) 0.005(2)
O22 0.045(10) 0.030(9) 0.077(12) -0.016(8) -0.010(8) 0.015(7)
C21 0.052(8) 0.050(7) 0.054(8) 0.014(6) 0.010(6) 0.034(7)
O7 0.039(3) 0.045(3) 0.042(3) 0.011(2) 0.010(2) 0.025(3)
O12 0.035(4) 0.040(4) 0.040(5) 0.013(3) -0.001(3) 0.013(4)
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'
N N 0.0311 0.0180 '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'
Cu Cu -1.9646 0.5888 '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
O2 Cu1 O3 170.64(15) . 6_554
O2 Cu1 O1 92.02(14) . .
O3 Cu1 O1 93.68(14) 6_554 .
O2 Cu1 O1 84.91(14) . 6
O3 Cu1 O1 92.66(14) 6_554 6
O1 Cu1 O1 156.98(13) . 6
O2 Cu1 O7 85.23(16) . .
O3 Cu1 O7 86.49(16) 6_554 .
O1 Cu1 O7 99.81(16) . .
O1 Cu1 O7 102.65(16) 6 .
C8 O1 Cu1 120.8(3) . .
C8 O1 Cu1 114.9(3) . 8_544
Cu1 O1 Cu1 102.96(15) . 8_544
C6 O2 Cu1 129.8(3) . .
C6 O3 Cu1 119.0(3) . 8_545
C8 C4 C11 123.0(5) 16_545 .
C8 C4 H4 118.5 16_545 .
C11 C4 H4 118.5 . .
O2 C6 O3 121.4(5) . .
O2 C6 C11 121.2(5) . .
O3 C6 C11 117.4(4) . .
O1 C8 C4 118.8(5) . 16_545
O1 C8 C11 124.3(5) . .
C4 C8 C11 116.8(5) 16_545 .
C4 C11 C8 120.2(5) . .
C4 C11 C6 117.5(5) . .
C8 C11 C6 122.3(5) . .
C21 O7 Cu1 129.5(6) . .
C23 N26 C25 108(4) . .
C23 N26 C24 107(3) . .
C25 N26 C24 143(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.938(4) .
Cu1 O3 1.944(3) 6_554
Cu1 O1 1.970(3) .
Cu1 O1 2.026(3) 6
Cu1 O7 2.303(5) .
O1 C8 1.358(6) .
O1 Cu1 2.026(3) 8_544
O2 C6 1.257(6) .
O3 C6 1.261(6) .
O3 Cu1 1.944(3) 8_545
C4 C8 1.385(7) 16_545
C4 C11 1.385(7) .
C4 H4 0.9500 .
C6 C11 1.506(7) .
C8 C4 1.385(7) 16_545
C8 C11 1.415(7) .
C21 O7 1.430(12) .
C23 N26 1.311(19) .
N26 C25 1.44(2) .
N26 C24 1.447(19) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.019 101 22 ' '
2 0.333 0.667 -0.027 95 21 ' '
3 0.667 0.333 -0.018 95 21 ' '
