#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:28:48 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179482 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/79/4337957.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_4337957
loop_
_publ_author_name
'Dong, Huan'
'Hu, Hailiang'
'Liu, Yang'
'Zhong, Jun'
'Zhang, Guangju'
'Zhao, Fangfang'
'Sun, Xuhui'
'Li, Youyong'
'Kang, Zhenhui'
_publ_section_title
;
 Obtaining Chiral Metal-Organic Frameworks via a Prochirality Synthetic
 Strategy with Achiral Ligands Step-by-Step.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3434
_journal_paper_doi               10.1021/ic402867x
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         '[Cu(C3H4N2)2(C2H8N2)][(VO3)2]'
_chemical_formula_sum            'C8 H16 Cu N6 O6 V2'
_chemical_formula_weight         457.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6820(7)
_cell_length_b                   11.6044(7)
_cell_length_c                   12.6888(8)
_cell_measurement_reflns_used    3866
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.5925
_cell_volume                     1572.88(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13426
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    2.542
_exptl_absorpt_correction_T_max  0.7502
_exptl_absorpt_correction_T_min  0.6304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ' SADABS, Sheldrick, 1996'
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.933
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ROD
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.018(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3866
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0173
_refine_ls_R_factor_gt           0.0161
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0200P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0396
_refine_ls_wR_factor_ref         0.0399
_reflns_number_gt                3714
_reflns_number_total             3866
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402867x_si_001.cif
_cod_data_source_block           2b
_cod_depositor_comments
'Adding full bibliography for 4337955--4337957.cif.'
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               4337957
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
V1 V 0.34047(3) 0.30144(2) 0.388981(19) 0.01179(6) Uani 1 1 d .
V2 V 0.15137(3) 0.16803(2) 0.566233(19) 0.01157(6) Uani 1 1 d .
Cu1 Cu 0.296524(19) 0.583937(17) 0.270179(15) 0.01443(5) Uani 1 1 d .
O1 O 0.22983(11) 0.19930(11) 0.44375(9) 0.0187(2) Uani 1 1 d .
O2 O 0.14992(12) 0.02677(10) 0.58205(9) 0.0197(2) Uani 1 1 d .
O3 O 0.49544(11) 0.27673(11) 0.44048(11) 0.0244(3) Uani 1 1 d .
O4 O 0.22591(12) 0.22831(11) 0.66427(9) 0.0231(3) Uani 1 1 d .
O5 O 0.34070(13) 0.27867(10) 0.26164(9) 0.0238(3) Uani 1 1 d .
O6 O 0.29746(12) 0.43425(10) 0.41062(9) 0.0213(3) Uani 1 1 d .
N1 N 0.10933(13) 0.57281(12) 0.26493(11) 0.0172(3) Uani 1 1 d .
N2 N -0.08213(14) 0.59071(15) 0.20499(11) 0.0216(3) Uani 1 1 d .
H2B H -0.1452 0.6174 0.1706 0.026 Uiso 1 1 calc R
N3 N 0.30423(14) 0.68865(11) 0.39582(10) 0.0163(3) Uani 1 1 d .
N4 N 0.26657(15) 0.82901(13) 0.50676(12) 0.0233(3) Uani 1 1 d .
H4B H 0.2328 0.8893 0.5341 0.028 Uiso 1 1 calc R
N5 N 0.30609(14) 0.48689(12) 0.13807(10) 0.0187(3) Uani 1 1 d .
H5B H 0.2908 0.4127 0.1542 0.022 Uiso 1 1 calc R
H5C H 0.2474 0.5104 0.0919 0.022 Uiso 1 1 calc R
N6 N 0.48475(13) 0.57769(12) 0.26050(11) 0.0161(3) Uani 1 1 d .
H6B H 0.5144 0.6487 0.2466 0.019 Uiso 1 1 calc R
H6C H 0.5163 0.5550 0.3229 0.019 Uiso 1 1 calc R
C1 C 0.03404(16) 0.63240(17) 0.20244(14) 0.0201(4) Uani 1 1 d .
H1A H 0.0590 0.6952 0.1620 0.024 Uiso 1 1 calc R
C2 C -0.08388(16) 0.49787(17) 0.27199(14) 0.0212(4) Uani 1 1 d .
H2A H -0.1524 0.4521 0.2892 0.025 Uiso 1 1 calc R
C3 C 0.03534(17) 0.48671(17) 0.30797(13) 0.0203(4) Uani 1 1 d .
H3A H 0.0630 0.4301 0.3543 0.024 Uiso 1 1 calc R
C4 C 0.23467(16) 0.77997(16) 0.41497(14) 0.0215(4) Uani 1 1 d .
H4A H 0.1717 0.8069 0.3707 0.026 Uiso 1 1 calc R
C5 C 0.36201(18) 0.76649(16) 0.54898(14) 0.0249(4) Uani 1 1 d .
H5A H 0.4030 0.7806 0.6123 0.030 Uiso 1 1 calc R
C6 C 0.38550(17) 0.67953(16) 0.48035(13) 0.0208(4) Uani 1 1 d .
H6A H 0.4463 0.6230 0.4887 0.025 Uiso 1 1 calc R
C7 C 0.43078(17) 0.49698(16) 0.08968(13) 0.0208(4) Uani 1 1 d .
H7A H 0.4364 0.5678 0.0494 0.025 Uiso 1 1 calc R
H7B H 0.4455 0.4327 0.0425 0.025 Uiso 1 1 calc R
C8 C 0.52682(17) 0.49711(16) 0.17706(14) 0.0206(4) Uani 1 1 d .
H8A H 0.5356 0.4201 0.2059 0.025 Uiso 1 1 calc R
H8B H 0.6075 0.5213 0.1498 0.025 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'
Cu Cu 0.3201 1.2651 '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'
V V 0.3005 0.5294 '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'
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
O6 V1 O5 108.60(6) . .
O6 V1 O3 110.36(6) . .
O5 V1 O3 109.31(7) . .
O6 V1 O1 111.69(6) . .
O5 V1 O1 105.89(6) . .
O3 V1 O1 110.84(6) . .
O4 V2 O2 109.69(7) . .
O4 V2 O3 109.69(7) . 3_456
O2 V2 O3 110.68(6) . 3_456
O4 V2 O1 110.10(6) . .
O2 V2 O1 108.00(6) . .
O3 V2 O1 108.67(6) 3_456 .
N1 Cu1 N3 96.11(6) . .
N1 Cu1 N6 172.11(5) . .
N3 Cu1 N6 91.67(6) . .
N1 Cu1 N5 89.25(6) . .
N3 Cu1 N5 173.73(6) . .
N6 Cu1 N5 83.05(6) . .
V2 O1 V1 139.94(7) . .
V2 O3 V1 141.42(8) 3_556 .
C1 N1 C3 105.43(15) . .
C1 N1 Cu1 126.30(12) . .
C3 N1 Cu1 127.02(12) . .
C1 N2 C2 108.23(15) . .
C1 N2 H2B 125.9 . .
C2 N2 H2B 125.9 . .
C4 N3 C6 105.81(14) . .
C4 N3 Cu1 127.65(12) . .
C6 N3 Cu1 126.54(11) . .
C4 N4 C5 107.83(15) . .
C4 N4 H4B 126.1 . .
C5 N4 H4B 126.1 . .
C7 N5 Cu1 110.33(11) . .
C7 N5 H5B 109.6 . .
Cu1 N5 H5B 109.6 . .
C7 N5 H5C 109.6 . .
Cu1 N5 H5C 109.6 . .
H5B N5 H5C 108.1 . .
C8 N6 Cu1 111.63(11) . .
C8 N6 H6B 109.3 . .
Cu1 N6 H6B 109.3 . .
C8 N6 H6C 109.3 . .
Cu1 N6 H6C 109.3 . .
H6B N6 H6C 108.0 . .
N1 C1 N2 111.19(16) . .
N1 C1 H1A 124.4 . .
N2 C1 H1A 124.4 . .
C3 C2 N2 105.67(15) . .
C3 C2 H2A 127.2 . .
N2 C2 H2A 127.2 . .
C2 C3 N1 109.47(16) . .
C2 C3 H3A 125.3 . .
N1 C3 H3A 125.3 . .
N3 C4 N4 111.01(16) . .
N3 C4 H4A 124.5 . .
N4 C4 H4A 124.5 . .
C6 C5 N4 106.40(15) . .
C6 C5 H5A 126.8 . .
N4 C5 H5A 126.8 . .
C5 C6 N3 108.95(16) . .
C5 C6 H6A 125.5 . .
N3 C6 H6A 125.5 . .
N5 C7 C8 107.98(13) . .
N5 C7 H7A 110.1 . .
C8 C7 H7A 110.1 . .
N5 C7 H7B 110.1 . .
C8 C7 H7B 110.1 . .
H7A C7 H7B 108.4 . .
N6 C8 C7 108.60(14) . .
N6 C8 H8A 110.0 . .
C7 C8 H8A 110.0 . .
N6 C8 H8B 110.0 . .
C7 C8 H8B 110.0 . .
H8A C8 H8B 108.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
V1 O6 1.6315(12) .
V1 O5 1.6373(12) .
V1 O3 1.8027(12) .
V1 O1 1.8123(12) .
V2 O4 1.6342(12) .
V2 O2 1.6516(12) .
V2 O3 1.7868(12) 3_456
V2 O1 1.8026(12) .
Cu1 N1 2.0049(15) .
Cu1 N3 2.0062(13) .
Cu1 N6 2.0157(14) .
Cu1 N5 2.0221(13) .
O3 V2 1.7868(12) 3_556
N1 C1 1.324(2) .
N1 C3 1.386(2) .
N2 C1 1.332(2) .
N2 C2 1.373(2) .
N2 H2B 0.8600 .
N3 C4 1.317(2) .
N3 C6 1.384(2) .
N4 C4 1.340(2) .
N4 C5 1.361(2) .
N4 H4B 0.8600 .
N5 C7 1.471(2) .
N5 H5B 0.9000 .
N5 H5C 0.9000 .
N6 C8 1.482(2) .
N6 H6B 0.9000 .
N6 H6C 0.9000 .
C1 H1A 0.9300 .
C2 C3 1.359(3) .
C2 H2A 0.9300 .
C3 H3A 0.9300 .
C4 H4A 0.9300 .
C5 C6 1.356(2) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C7 C8 1.511(3) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
