#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:33:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179485 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/82/4338279.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_4338279
loop_
_publ_author_name
'Lin, Lang'
'Yu, Rongmin'
'Wu, Xiao-Yuan'
'Yang, Wen-Bin'
'Zhang, Jian'
'Guo, Xiang-Guang'
'Lin, Zu-Jin'
'Lu, Can-Zhong'
_publ_section_title
;
 Enantioselective inclusion of alcohols by solvent-controlled assembled
 flexible metal-organic frameworks.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4794
_journal_page_last               4796
_journal_paper_doi               10.1021/ic500436g
_journal_volume                  53
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C19 H24 Cu2 N6 O6'
_chemical_formula_sum            'C19 H24 Cu2 N6 O6'
_chemical_formula_weight         559.52
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_Hall           'P 4nw 2abw'
_space_group_name_H-M_alt        'P 43 21 2'
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5050(4)
_cell_length_b                   13.5050(4)
_cell_length_c                   14.9246(10)
_cell_measurement_reflns_used    7343
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4740
_cell_measurement_theta_min      2.5322
_cell_volume                     2722.0(2)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    DIAMOND
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21279
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_min         2.532
_exptl_absorpt_coefficient_mu    1.603
_exptl_absorpt_correction_T_max  0.0852
_exptl_absorpt_correction_T_min  0.0852
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details
;
 Flack x determined using 1167 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.024(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         3123
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0568P)²+0.5922P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0896
_reflns_Friedel_coverage         0.699
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3018
_reflns_number_total             3123
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic500436g_si_001.cif
_cod_data_source_block           D-2
_cod_depositor_comments
'Adding full bibliography for 4338272--4338281.cif.'
_cod_database_code               4338279
#BEGIN Tags that were not found in dictionaries:
_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_min   0.856
_shelx_estimated_absorpt_t_max   0.856
_shelxl_version_number           2013-2
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+3/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+1/4'
'x+1/2, -y+1/2, -z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu1 Cu 0.29531(3) 0.02687(3) 0.03524(3) 0.03142(14) Uani 1 1 d . . .
O1 O 0.2049(2) 0.1170(2) 0.10436(16) 0.0407(6) Uani 1 1 d . . .
O2 O 0.36031(19) -0.05386(19) -0.05982(17) 0.0360(6) Uani 1 1 d . . .
O3 O 0.4344(2) 0.1190(2) 0.04346(18) 0.0436(6) Uani 1 1 d . . .
C1 C 0.1676(3) 0.1532(3) -0.0501(2) 0.0307(7) Uani 1 1 d . . .
C2 C 0.2589(3) 0.0483(3) -0.1550(2) 0.0343(7) Uani 1 1 d . . .
H2A H 0.2858 0.1030 -0.1906 0.041 Uiso 1 1 calc R U .
C3 C 0.1717(4) 0.0025(5) -0.2048(4) 0.0726(18) Uani 1 1 d . . .
H3A H 0.1215 0.0519 -0.2139 0.109 Uiso 1 1 calc R U .
H3B H 0.1449 -0.0510 -0.1701 0.109 Uiso 1 1 calc R U .
H3C H 0.1937 -0.0221 -0.2618 0.109 Uiso 1 1 calc R U .
C4 C 0.3401(3) -0.0298(3) -0.1405(2) 0.0314(7) Uani 1 1 d . . .
C5 C 0.2898(3) -0.1630(3) 0.1392(2) 0.0373(8) Uani 1 1 d . . .
C6 C 0.3279(3) -0.2055(3) 0.2175(3) 0.0341(7) Uani 1 1 d . . .
C7 C 0.3854(3) -0.1333(3) 0.2563(3) 0.0438(9) Uani 1 1 d . . .
C8 C 0.2249(5) -0.2072(4) 0.0695(3) 0.0764(18) Uani 1 1 d . . .
H8A H 0.2119 -0.1590 0.0237 0.115 Uiso 1 1 calc R U .
H8B H 0.1635 -0.2275 0.0963 0.115 Uiso 1 1 calc R U .
H8C H 0.2572 -0.2636 0.0435 0.115 Uiso 1 1 calc R U .
C9 C 0.4474(5) -0.1316(5) 0.3390(4) 0.087(2) Uani 1 1 d . . .
H9A H 0.4781 -0.0678 0.3450 0.131 Uiso 1 1 calc R U .
H9B H 0.4977 -0.1817 0.3349 0.131 Uiso 1 1 calc R U .
H9C H 0.4064 -0.1442 0.3903 0.131 Uiso 1 1 calc R U .
C10 C 0.3102(3) -0.3102(3) 0.2500 0.0431(13) Uani 1 2 d S T P
H10A H 0.3554 -0.3250 0.2980 0.052 Uiso 1 1 d R U .
N1 N 0.3206(2) -0.0691(2) 0.1324(2) 0.0347(7) Uani 1 1 d . . .
N2 N 0.3779(3) -0.0524(2) 0.2039(2) 0.0407(7) Uani 1 1 d . . .
H2B H 0.4065 0.0031 0.2151 0.049 Uiso 1 1 calc R U .
N3 N 0.2324(2) 0.0846(2) -0.06730(19) 0.0336(6) Uani 1 1 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'
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
N3 Cu1 N1 158.48(14) . .
N3 Cu1 O2 81.34(11) . .
N1 Cu1 O2 95.02(11) . .
N3 Cu1 O1 83.92(11) . .
N1 Cu1 O1 97.22(12) . .
O2 Cu1 O1 164.71(11) . .
N3 Cu1 O3 100.85(13) . .
N1 Cu1 O3 100.24(12) . .
O2 Cu1 O3 88.49(11) . .
O1 Cu1 O3 98.29(12) . .
C1 O1 Cu1 109.5(2) 7 .
C4 O2 Cu1 116.0(2) . .
C4 O3 Cu1 128.2(2) 4 .
O1 C1 N3 129.0(3) 7 .
O1 C1 C1 119.2(4) 7 7
N3 C1 C1 111.8(4) . 7
N3 C2 C3 112.9(3) . .
N3 C2 C4 106.4(3) . .
C3 C2 C4 110.0(3) . .
O3 C4 O2 124.1(3) 2_544 .
O3 C4 C2 118.5(3) 2_544 .
O2 C4 C2 117.4(3) . .
N1 C5 C6 109.8(3) . .
N1 C5 C8 120.7(4) . .
C6 C5 C8 129.5(4) . .
C7 C6 C5 105.6(3) . .
C7 C6 C10 128.1(3) . .
C5 C6 C10 126.3(3) . .
N2 C7 C6 106.7(3) . .
N2 C7 C9 120.7(4) . .
C6 C7 C9 132.6(4) . .
C6 C10 C6 113.5(5) . 8
N2 N1 C5 106.1(3) . .
N2 N1 Cu1 125.2(2) . .
C5 N1 Cu1 128.6(3) . .
N1 N2 C7 111.8(3) . .
C1 N3 C2 126.0(3) . .
C1 N3 Cu1 115.6(2) . .
C2 N3 Cu1 118.4(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N3 1.916(3) .
Cu1 N1 1.974(3) .
Cu1 O2 1.993(2) .
Cu1 O1 2.009(3) .
Cu1 O3 2.257(3) .
O1 C1 1.269(4) 7
O2 C4 1.276(4) .
O3 C4 1.229(4) 4
C1 O1 1.269(4) 7
C1 N3 1.300(4) .
C1 C1 1.522(6) 7
C2 N3 1.442(4) .
C2 C3 1.524(6) .
C2 C4 1.537(5) .
C4 O3 1.229(4) 2_544
C5 N1 1.339(5) .
C5 C6 1.401(5) .
C5 C8 1.486(6) .
C6 C7 1.375(6) .
C6 C10 1.514(5) .
C7 N2 1.347(5) .
C7 C9 1.491(6) .
C10 C6 1.514(5) 8
N1 N2 1.337(4) .
