#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:28:48 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179482 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/79/4337956.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_4337956
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                   10.6943(17)
_cell_length_b                   11.6521(19)
_cell_length_c                   12.834(2)
_cell_measurement_reflns_used    3549
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.0405
_cell_measurement_theta_min      3.0345
_cell_volume                     1599.3(4)
_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  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8483
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    2.500
_exptl_absorpt_correction_T_max  0.7881
_exptl_absorpt_correction_T_min  0.6348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ' SADABS, Sheldrick, 1996'
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.901
_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          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3983
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0241
_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)+(0.0188P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0486
_refine_ls_wR_factor_ref         0.0501
_reflns_number_gt                3616
_reflns_number_total             3983
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402867x_si_001.cif
_cod_data_source_block           2a
_cod_depositor_comments
'Adding full bibliography for 4337955--4337957.cif.'
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               4337956
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
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 0.16093(4) 0.69844(3) 0.60892(3) 0.02209(8) Uani 1 1 d .
V2 V 0.34979(4) 0.83263(3) 0.43412(3) 0.02152(8) Uani 1 1 d .
Cu1 Cu 0.20315(3) 0.41480(2) 0.73019(2) 0.02709(7) Uani 1 1 d .
O1 O 0.27050(16) 0.79999(15) 0.55405(13) 0.0355(4) Uani 1 1 d .
O2 O 0.35122(18) 0.97313(13) 0.41965(14) 0.0364(4) Uani 1 1 d .
O3 O 0.00580(15) 0.72228(16) 0.55941(18) 0.0432(5) Uani 1 1 d .
O4 O 0.27630(19) 0.77325(16) 0.33710(14) 0.0432(5) Uani 1 1 d .
O5 O 0.1617(2) 0.72185(15) 0.73433(13) 0.0451(5) Uani 1 1 d .
O6 O 0.20356(18) 0.56629(13) 0.58812(15) 0.0412(4) Uani 1 1 d .
N1 N 0.39062(19) 0.42584(17) 0.73563(16) 0.0313(4) Uani 1 1 d .
N2 N 0.5821(2) 0.4070(2) 0.79377(17) 0.0407(5) Uani 1 1 d .
H2B H 0.6451 0.3804 0.8277 0.049 Uiso 1 1 calc R
N3 N 0.19657(19) 0.31062(15) 0.60573(14) 0.0294(4) Uani 1 1 d .
N4 N 0.2365(2) 0.17145(19) 0.49646(18) 0.0452(6) Uani 1 1 d .
H4B H 0.2708 0.1115 0.4697 0.054 Uiso 1 1 calc R
N5 N 0.1931(2) 0.51311(17) 0.85964(15) 0.0345(5) Uani 1 1 d .
H5B H 0.2513 0.4901 0.9058 0.041 Uiso 1 1 calc R
H5C H 0.2089 0.5867 0.8430 0.041 Uiso 1 1 calc R
N6 N 0.01501(18) 0.42145(16) 0.73936(15) 0.0276(4) Uani 1 1 d .
H6B H -0.0163 0.4432 0.6774 0.033 Uiso 1 1 calc R
H6C H -0.0148 0.3510 0.7538 0.033 Uiso 1 1 calc R
C1 C 0.4654(3) 0.3667(2) 0.7973(2) 0.0376(6) Uani 1 1 d .
H1A H 0.4400 0.3049 0.8380 0.045 Uiso 1 1 calc R
C2 C 0.5838(3) 0.4976(3) 0.7268(2) 0.0397(6) Uani 1 1 d .
H2A H 0.6525 0.5423 0.7088 0.048 Uiso 1 1 calc R
C3 C 0.4654(3) 0.5095(2) 0.6919(2) 0.0368(6) Uani 1 1 d .
H3A H 0.4383 0.5655 0.6455 0.044 Uiso 1 1 calc R
C4 C 0.2660(3) 0.2193(2) 0.5873(2) 0.0395(6) Uani 1 1 d .
H4A H 0.3276 0.1919 0.6320 0.047 Uiso 1 1 calc R
C5 C 0.1423(3) 0.2340(2) 0.4533(2) 0.0463(7) Uani 1 1 d .
H5A H 0.1028 0.2206 0.3899 0.056 Uiso 1 1 calc R
C6 C 0.1180(3) 0.3195(2) 0.5212(2) 0.0371(6) Uani 1 1 d .
H6A H 0.0574 0.3759 0.5123 0.044 Uiso 1 1 calc R
C7 C 0.0684(3) 0.5042(2) 0.9069(2) 0.0386(6) Uani 1 1 d .
H7A H 0.0537 0.5690 0.9527 0.046 Uiso 1 1 calc R
H7B H 0.0624 0.4343 0.9477 0.046 Uiso 1 1 calc R
C8 C -0.0272(3) 0.5029(2) 0.8209(2) 0.0383(6) Uani 1 1 d .
H8A H -0.1077 0.4791 0.8481 0.046 Uiso 1 1 calc R
H8B H -0.0360 0.5791 0.7915 0.046 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'
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'
V V 0.3005 0.5294 '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
O6 V1 O5 108.55(9) . .
O6 V1 O3 110.27(9) . .
O5 V1 O3 109.11(11) . .
O6 V1 O1 111.94(9) . .
O5 V1 O1 105.74(9) . .
O3 V1 O1 111.06(9) . .
O4 V2 O2 109.93(10) . .
O4 V2 O3 109.51(10) . 4_566
O2 V2 O3 110.61(9) . 4_566
O4 V2 O1 109.72(9) . .
O2 V2 O1 108.12(9) . .
O3 V2 O1 108.93(9) 4_566 .
N3 Cu1 N1 95.81(9) . .
N3 Cu1 N6 91.99(8) . .
N1 Cu1 N6 172.06(8) . .
N3 Cu1 N5 174.31(9) . .
N1 Cu1 N5 89.31(9) . .
N6 Cu1 N5 82.96(9) . .
V2 O1 V1 141.03(11) . .
V2 O3 V1 142.09(12) 4_466 .
C1 N1 C3 105.2(2) . .
C1 N1 Cu1 126.30(18) . .
C3 N1 Cu1 127.50(17) . .
C1 N2 C2 107.8(2) . .
C4 N3 C6 105.3(2) . .
C4 N3 Cu1 127.62(18) . .
C6 N3 Cu1 127.09(15) . .
C4 N4 C5 107.9(2) . .
C7 N5 Cu1 110.33(16) . .
C8 N6 Cu1 111.68(16) . .
N1 C1 N2 111.3(2) . .
C3 C2 N2 106.1(2) . .
C2 C3 N1 109.6(2) . .
N3 C4 N4 111.2(2) . .
C6 C5 N4 106.0(2) . .
C5 C6 N3 109.6(2) . .
N5 C7 C8 108.4(2) . .
N6 C8 C7 108.5(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
V1 O6 1.6280(16) .
V1 O5 1.6325(18) .
V1 O3 1.7981(17) .
V1 O1 1.8080(16) .
V2 O4 1.6269(18) .
V2 O2 1.6477(16) .
V2 O3 1.7888(17) 4_566
V2 O1 1.7980(17) .
Cu1 N3 2.0075(18) .
Cu1 N1 2.010(2) .
Cu1 N6 2.017(2) .
Cu1 N5 2.0209(19) .
O3 V2 1.7888(17) 4_466
N1 C1 1.319(3) .
N1 C3 1.380(3) .
N2 C1 1.334(4) .
N2 C2 1.362(4) .
N3 C4 1.319(3) .
N3 C6 1.376(3) .
N4 C4 1.331(3) .
N4 C5 1.361(4) .
N5 C7 1.469(4) .
N6 C8 1.483(3) .
C2 C3 1.351(4) .
C5 C6 1.349(3) .
C7 C8 1.505(4) .
