#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:33:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179485 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/82/4338274.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_4338274
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   geom
_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                   13.5401(4)
_cell_length_b                   13.5401(4)
_cell_length_c                   16.1906(10)
_cell_measurement_reflns_used    8543
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5398
_cell_measurement_theta_min      2.1272
_cell_volume                     2968.3(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      173(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23749
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.127
_exptl_absorpt_coefficient_mu    1.470
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.252
_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          0.080
_refine_diff_density_max         1.807
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.343
_refine_ls_abs_structure_details
;
 Flack x determined using 1311 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.066(7)
_refine_ls_extinction_coef       0.042(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         3419
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0652
_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)+(0.1537P)²+1.7862P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1900
_refine_ls_wR_factor_ref         0.1936
_reflns_Friedel_coverage         0.705
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3390
_reflns_number_total             3419
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic500436g_si_001.cif
_cod_data_source_block           L-3-2-BuOH
_cod_depositor_comments
'Adding full bibliography for 4338272--4338281.cif.'
_cod_original_cell_volume        2968.3(3)
_cod_database_code               4338274
#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   0.867
_shelx_estimated_absorpt_t_max   0.891
_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 0.30376(6) 0.03531(6) 0.03340(4) 0.0260(3) Uani 1 1 d . . .
O3 O 0.3584(3) -0.0497(3) -0.0568(3) 0.0283(9) Uani 1 1 d . . .
N2 N 0.3443(4) -0.0288(4) 0.2005(3) 0.0278(11) Uani 1 1 d . . .
H2 H 0.3627 0.0320 0.2119 0.033 Uiso 1 1 calc R U .
C7 C 0.3053(4) -0.1857(5) 0.2161(4) 0.0277(12) Uani 1 1 d . . .
O1 O 0.2156(4) 0.1300(4) 0.0964(3) 0.0324(10) Uani 1 1 d . . .
C1 C 0.3508(5) -0.0144(5) -0.1305(4) 0.0307(13) Uani 1 1 d . . .
N1 N 0.3173(4) -0.0607(4) 0.1245(3) 0.0280(11) Uani 1 1 d . . .
N3 N 0.2533(4) 0.1070(4) -0.0598(3) 0.0305(12) Uani 1 1 d . . .
C3 C 0.1688(5) 0.1839(5) 0.0460(4) 0.0289(13) Uani 1 1 d . . .
O2 O 0.4462(4) 0.1135(4) 0.0564(3) 0.0368(11) Uani 1 1 d . . .
C6 C 0.2929(5) -0.1556(5) 0.1329(4) 0.0318(13) Uani 1 1 d . . .
C10 C 0.2874(5) -0.2874(5) 0.2500 0.0301(18) Uani 1 2 d S T P
H10A H 0.3000 -0.3360 0.2055 0.036 Uiso 0.5 1 calc R U P
H10B H 0.3360 -0.3000 0.2945 0.036 Uiso 0.5 1 calc R U P
C2 C 0.2966(5) 0.0835(5) -0.1396(4) 0.0349(15) Uani 1 1 d . . .
H2A H 0.2442 0.0785 -0.1829 0.042 Uiso 1 1 calc R U .
C8 C 0.3393(5) -0.1015(5) 0.2557(4) 0.0265(12) Uani 1 1 d . . .
C9 C 0.3695(6) -0.0822(6) 0.3436(4) 0.0415(17) Uani 1 1 d . . .
H9A H 0.3891 -0.0129 0.3495 0.062 Uiso 1 1 calc R U .
H9B H 0.4253 -0.1250 0.3580 0.062 Uiso 1 1 calc R U .
H9C H 0.3138 -0.0962 0.3804 0.062 Uiso 1 1 calc R U .
C5 C 0.2570(8) -0.2140(6) 0.0603(5) 0.055(2) Uani 1 1 d . . .
H5A H 0.2570 -0.1721 0.0109 0.082 Uiso 1 1 calc R U .
H5B H 0.1897 -0.2375 0.0710 0.082 Uiso 1 1 calc R U .
H5C H 0.3007 -0.2707 0.0513 0.082 Uiso 1 1 calc R U .
C4 C 0.3714(8) 0.1637(6) -0.1622(5) 0.049(2) Uani 1 1 d . . .
H4A H 0.3371 0.2270 -0.1687 0.073 Uiso 1 1 calc R U .
H4B H 0.4042 0.1462 -0.2141 0.073 Uiso 1 1 calc R U .
H4C H 0.4207 0.1694 -0.1181 0.073 Uiso 1 1 calc R U .
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 162.4(2) . .
N3 Cu1 O3 81.3(2) . .
N1 Cu1 O3 97.6(2) . .
N3 Cu1 O1 82.3(2) . .
N1 Cu1 O1 95.5(2) . .
O3 Cu1 O1 161.54(19) . .
N3 Cu1 O2 101.5(2) . .
N1 Cu1 O2 96.1(2) . .
O3 Cu1 O2 94.33(19) . .
O1 Cu1 O2 97.2(2) . .
C1 O3 Cu1 115.6(4) . .
C8 N2 N1 111.2(5) . .
C8 C7 C6 104.0(5) . .
C8 C7 C10 129.7(5) . .
C6 C7 C10 126.3(5) . .
C3 O1 Cu1 109.6(4) . .
O2 C1 O3 124.5(6) 2_544 .
O2 C1 C2 118.6(6) 2_544 .
O3 C1 C2 116.8(6) . .
C6 N1 N2 106.3(5) . .
C6 N1 Cu1 133.4(5) . .
N2 N1 Cu1 119.6(4) . .
C3 N3 C2 126.5(5) 7 .
C3 N3 Cu1 117.1(4) 7 .
C2 N3 Cu1 116.4(4) . .
O1 C3 N3 129.7(6) . 7
O1 C3 C3 119.2(7) . 7
N3 C3 C3 111.0(7) 7 7
C1 O2 Cu1 133.6(4) 4 .
N1 C6 C7 110.2(6) . .
N1 C6 C5 120.6(6) . .
C7 C6 C5 129.2(6) . .
C7 C10 C7 115.4(7) 8 .
N3 C2 C1 107.4(5) . .
N3 C2 C4 108.9(6) . .
C1 C2 C4 108.8(6) . .
N2 C8 C7 108.3(5) . .
N2 C8 C9 119.6(6) . .
C7 C8 C9 132.1(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N3 1.920(5) .
Cu1 N1 1.974(5) .
Cu1 O3 2.001(4) .
Cu1 O1 2.027(5) .
Cu1 O2 2.231(5) .
O3 C1 1.290(8) .
N2 C8 1.330(8) .
N2 N1 1.354(7) .
C7 C8 1.387(9) .
C7 C6 1.417(9) .
C7 C10 1.503(8) .
O1 C3 1.265(8) .
C1 O2 1.250(8) 2_544
C1 C2 1.522(9) .
N1 C6 1.334(9) .
N3 C3 1.278(9) 7
N3 C2 1.454(8) .
C3 N3 1.278(9) 7
C3 C3 1.516(12) 7
O2 C1 1.250(8) 4
C6 C5 1.499(10) .
C10 C7 1.502(8) 8
C2 C4 1.529(12) .
C8 C9 1.504(9) .
