#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:33:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179485 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/82/4338273.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_4338273
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           92
_space_group_name_Hall           'P 4abw 2nw'
_space_group_name_H-M_alt        'P 41 21 2'
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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                   13.533(2)
_cell_length_b                   13.533(2)
_cell_length_c                   14.972(4)
_cell_measurement_reflns_used    8775
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.4158
_cell_measurement_theta_min      2.0285
_cell_volume                     2742.0(9)
_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_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29686
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.536
_diffrn_reflns_theta_min         2.028
_exptl_absorpt_coefficient_mu    1.591
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.274
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.349
_refine_ls_abs_structure_details
;
 Flack x determined using 1591 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.014(6)
_refine_ls_extinction_coef       0.075(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         5155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0640
_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)+(0.1540P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1847
_refine_ls_wR_factor_ref         0.2008
_reflns_Friedel_coverage         0.726
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.945
_reflns_number_gt                4608
_reflns_number_total             5155
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic500436g_si_001.cif
_cod_data_source_block           L-2
_cod_depositor_comments
'Adding full bibliography for 4338272--4338281.cif.'
_cod_original_cell_volume        2742.1(11)
_cod_database_code               4338273
#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   0.741
_shelx_estimated_absorpt_t_max   0.857
_shelxl_version_number           2013-2
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-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 0.47309(4) 0.20446(4) 0.03528(3) 0.0374(2) Uani 1 1 d . . .
O1 O 0.3830(3) 0.2954(3) 0.1040(2) 0.0476(8) Uani 1 1 d . . .
O3 O 0.3816(3) 0.0651(3) 0.0440(2) 0.0504(9) Uani 1 1 d . . .
O2 O 0.5537(3) 0.1396(3) -0.0592(2) 0.0406(7) Uani 1 1 d . . .
N3 N 0.4155(3) 0.2679(3) -0.0671(2) 0.0397(7) Uani 1 1 d . . .
C2 C 0.4519(4) 0.2404(4) -0.1547(3) 0.0427(9) Uani 1 1 d . . .
H2A H 0.3973 0.2136 -0.1901 0.051 Uiso 1 1 calc R U .
C6 C 0.7052(4) 0.1725(3) 0.2175(3) 0.0410(8) Uani 1 1 d . . .
N2 N 0.5519(3) 0.1230(4) 0.2043(3) 0.0466(9) Uani 1 1 d . . .
H2B H 0.4961 0.0953 0.2158 0.056 Uiso 1 1 calc R U .
C4 C 0.5295(4) 0.1588(3) -0.1394(3) 0.0381(8) Uani 1 1 d . . .
C1 C 0.3472(4) 0.3322(3) -0.0504(3) 0.0380(8) Uani 1 1 d . . .
C7 C 0.6326(5) 0.1155(4) 0.2567(4) 0.0517(12) Uani 1 1 d . . .
C5 C 0.6623(4) 0.2097(4) 0.1385(3) 0.0439(9) Uani 1 1 d . . .
N1 N 0.5694(3) 0.1790(3) 0.1315(3) 0.0400(8) Uani 1 1 d . . .
C10 C 0.8093(4) 0.1907(4) 0.2500 0.0507(16) Uani 1 2 d S T P
C9 C 0.6308(8) 0.0535(8) 0.3398(6) 0.095(4) Uani 1 1 d . . .
H9A H 0.5667 0.0239 0.3465 0.143 Uiso 1 1 calc R U .
H9B H 0.6445 0.0943 0.3908 0.143 Uiso 1 1 calc R U .
H9C H 0.6799 0.0025 0.3355 0.143 Uiso 1 1 calc R U .
C8 C 0.7088(7) 0.2735(9) 0.0680(5) 0.095(4) Uani 1 1 d . . .
H8A H 0.6613 0.2869 0.0219 0.142 Uiso 1 1 calc R U .
H8B H 0.7646 0.2398 0.0428 0.142 Uiso 1 1 calc R U .
H8C H 0.7301 0.3345 0.0943 0.142 Uiso 1 1 calc R U .
C3 C 0.4973(9) 0.3283(6) -0.2041(5) 0.091(3) Uani 1 1 d . . .
H3A H 0.4478 0.3782 -0.2128 0.136 Uiso 1 1 calc R U .
H3B H 0.5217 0.3068 -0.2610 0.136 Uiso 1 1 calc R U .
H3C H 0.5507 0.3550 -0.1695 0.136 Uiso 1 1 calc R U .
H10A H 0.822(6) 0.157(6) 0.298(4) 0.051(18) Uiso 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 158.16(19) . .
N3 Cu1 O2 81.56(15) . .
N1 Cu1 O2 94.55(15) . .
N3 Cu1 O1 83.60(14) . .
N1 Cu1 O1 97.69(16) . .
O2 Cu1 O1 164.58(14) . .
N3 Cu1 O3 101.34(18) . .
N1 Cu1 O3 100.02(17) . .
O2 Cu1 O3 88.48(15) . .
O1 Cu1 O3 98.55(17) . .
C1 O1 Cu1 110.0(3) 7 .
C4 O3 Cu1 127.9(3) 3_545 .
C4 O2 Cu1 116.1(3) . .
C1 N3 C2 126.2(4) . .
C1 N3 Cu1 115.9(3) . .
C2 N3 Cu1 117.9(3) . .
N3 C2 C3 112.0(5) . .
N3 C2 C4 106.4(4) . .
C3 C2 C4 110.8(5) . .
C7 C6 C5 105.2(4) . .
C7 C6 C10 128.2(4) . .
C5 C6 C10 126.6(4) . .
C7 N2 N1 111.7(4) . .
O3 C4 O2 124.9(4) 4_554 .
O3 C4 C2 117.6(4) 4_554 .
O2 C4 C2 117.5(4) . .
O1 C1 N3 129.6(4) 7 .
O1 C1 C1 118.5(5) 7 7
N3 C1 C1 111.9(5) . 7
N2 C7 C6 106.7(4) . .
N2 C7 C9 120.7(6) . .
C6 C7 C9 132.5(6) . .
N1 C5 C6 110.2(4) . .
N1 C5 C8 121.4(5) . .
C6 C5 C8 128.4(5) . .
C5 N1 N2 106.1(4) . .
C5 N1 Cu1 128.9(4) . .
N2 N1 Cu1 124.9(3) . .
C6 C10 C6 114.0(6) 8_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N3 1.922(4) .
Cu1 N1 1.972(4) .
Cu1 O2 1.990(3) .
Cu1 O1 2.015(4) .
Cu1 O3 2.261(4) .
O1 C1 1.268(5) 7
O3 C4 1.235(5) 3_545
O2 C4 1.272(5) .
N3 C1 1.294(5) .
N3 C2 1.450(5) .
C2 C3 1.529(9) .
C2 C4 1.541(7) .
C6 C7 1.380(7) .
C6 C5 1.412(7) .
C6 C10 1.510(7) .
N2 C7 1.348(7) .
N2 N1 1.349(6) .
C4 O3 1.235(5) 4_554
C1 O1 1.268(5) 7
C1 C1 1.535(8) 7
C7 C9 1.502(8) .
C5 N1 1.328(6) .
C5 C8 1.501(9) .
C10 C6 1.510(7) 8_665
