#------------------------------------------------------------------------------
#$Date: 2015-07-11 00:49:37 +0300 (Sat, 11 Jul 2015) $
#$Revision: 143604 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/49/7034901.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_7034901
loop_
_publ_author_name
'Wang, Xing-Po'
'Zhao, Ya-Qin'
'Jagličić, Zvonko'
'Wang, Su-Na'
'Lin, Shu-Jie'
'Li, Xiao-Yi'
'Sun, Di'
_publ_section_title
;
 Controlled in situ reaction for the assembly of Cu(ii) mixed-ligand
 coordination polymers: synthesis, structure, mechanistic insights,
 magnetism and catalysis.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11013
_journal_page_last               11020
_journal_paper_doi               10.1039/c5dt01206f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C12 H10 Cu4 N6 O12'
_chemical_formula_sum            'C12 H10 Cu4 N6 O12'
_chemical_formula_weight         684.42
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-02-05
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_audit_update_record
;
2015-02-14 deposited with the CCDC.
2015-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.495(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.105(3)
_cell_length_b                   16.969(5)
_cell_length_c                   17.666(6)
_cell_measurement_temperature    200(2)
_cell_volume                     2372.1(14)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.0777
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11662
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.40
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.604
_exptl_absorpt_correction_T_max  0.7145
_exptl_absorpt_correction_T_min  0.6139
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.067
_refine_diff_density_min         -1.488
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0793P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1511
_reflns_number_gt                3016
_reflns_number_total             4175
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01206f2.cif
_cod_data_source_block           p
_cod_depositor_comments          'Adding full bibliography for 7034901.cif.'
_cod_original_cell_volume        2372.0(13)
_cod_database_code               7034901
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 '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
Cu1 Cu 0.00577(10) 0.70429(5) 0.28783(5) 0.0254(3) Uani 1 1 d .
Cu2 Cu 0.20535(10) 0.60267(5) 0.17002(5) 0.0192(2) Uani 1 1 d .
Cu3 Cu 0.53558(10) 0.66737(5) -0.02707(5) 0.0239(2) Uani 1 1 d .
Cu4 Cu 0.40762(11) 0.58083(5) -0.20244(6) 0.0324(3) Uani 1 1 d .
C1 C -0.1085(9) 0.6557(5) 0.0586(4) 0.0342(19) Uani 1 1 d .
H1 H -0.0739 0.6367 0.0139 0.041 Uiso 1 1 calc R
C2 C -0.2579(9) 0.7021(4) 0.1338(4) 0.0281(17) Uani 1 1 d .
H2 H -0.3500 0.7228 0.1529 0.034 Uiso 1 1 calc R
C3 C -0.2799(9) 0.8275(4) 0.2783(4) 0.0270(17) Uani 1 1 d .
H3 H -0.2816 0.8455 0.2273 0.032 Uiso 1 1 calc R
C4 C -0.2176(8) 0.7659(4) 0.3839(4) 0.0251(16) Uani 1 1 d .
H4 H -0.1654 0.7309 0.4239 0.030 Uiso 1 1 calc R
C5 C 0.3047(10) 0.6978(4) 0.3974(4) 0.0265(17) Uani 1 1 d .
C6 C 0.3482(10) 0.6543(4) 0.3268(4) 0.0311(18) Uani 1 1 d .
H6 H 0.4478 0.6814 0.3134 0.037 Uiso 1 1 calc R
C7 C 0.3965(12) 0.5704(5) 0.3462(4) 0.043(2) Uani 1 1 d .
H7A H 0.2981 0.5423 0.3581 0.051 Uiso 1 1 calc R
H7B H 0.4884 0.5691 0.3933 0.051 Uiso 1 1 calc R
C8 C 0.4541(9) 0.5276(5) 0.2820(4) 0.0300(18) Uani 1 1 d .
C9 C 0.2884(10) 0.5872(5) 0.0237(4) 0.0329(19) Uani 1 1 d .
C10 C 0.2711(12) 0.5553(8) -0.0588(5) 0.070(4) Uani 1 1 d .
H10 H 0.3089 0.4991 -0.0571 0.084 Uiso 1 1 calc R
C11 C 0.1135(15) 0.5622(9) -0.1050(6) 0.090(4) Uani 1 1 d .
H11A H 0.0873 0.6191 -0.1115 0.109 Uiso 1 1 calc R
H11B H 0.0321 0.5392 -0.0767 0.109 Uiso 1 1 calc R
C12 C 0.0796(10) 0.5248(5) -0.1863(4) 0.0359(19) Uani 1 1 d .
N1 N -0.3420(7) 0.8139(3) 0.3898(3) 0.0217(13) Uani 1 1 d .
N2 N -0.3820(7) 0.8540(3) 0.3206(3) 0.0224(13) Uani 1 1 d .
N3 N -0.1722(7) 0.7720(3) 0.3146(3) 0.0236(13) Uani 1 1 d .
N4 N -0.1050(7) 0.6876(3) 0.1778(3) 0.0221(13) Uani 1 1 d .
N5 N -0.0103(7) 0.6583(4) 0.1291(3) 0.0264(14) Uani 1 1 d .
N6 N -0.2652(7) 0.6837(4) 0.0589(3) 0.0311(15) Uani 1 1 d .
O1 O 0.1557(6) 0.7234(3) 0.3897(3) 0.0295(12) Uani 1 1 d .
O1W O -0.1144(8) 0.5957(3) 0.3379(3) 0.0470(15) Uani 1 1 d .
O2 O 0.4187(6) 0.7065(3) 0.4567(3) 0.0289(12) Uani 1 1 d .
O2W O 0.2535(13) 0.6820(6) -0.2832(6) 0.123(3) Uiso 1 1 d .
O3 O 0.2099(6) 0.6623(3) 0.2626(3) 0.0244(11) Uani 1 1 d .
O4 O 0.4176(6) 0.5512(3) 0.2118(3) 0.0271(11) Uani 1 1 d .
O5 O 0.5370(6) 0.4637(3) 0.2994(3) 0.0328(13) Uani 1 1 d .
O6 O 0.1947(6) 0.5578(3) 0.0656(3) 0.0306(12) Uani 1 1 d .
O7 O 0.4012(6) 0.6378(3) 0.0472(3) 0.0306(12) Uani 1 1 d .
O8 O 0.3824(7) 0.6059(4) -0.0989(4) 0.0511(18) Uani 1 1 d .
O9 O 0.1979(7) 0.5208(4) -0.2227(4) 0.0543(18) Uani 1 1 d .
O10 O -0.0627(7) 0.5044(3) -0.2143(3) 0.0397(14) 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'
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'
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 O1W 89.0(2) . .
N4 Cu1 N3 96.8(2) . .
N4 Cu1 O1W 97.0(2) . .
O1 Cu1 N3 91.4(2) . .
O1 Cu1 N4 169.0(2) . .
O1 Cu1 O1W 90.5(2) . .
O3 Cu1 N3 165.9(2) . .
O3 Cu1 N4 87.1(2) . .
O3 Cu1 O1 83.22(19) . .
O3 Cu1 O1W 104.0(2) . .
N5 Cu2 O10 91.8(2) . 3_565
O3 Cu2 N5 85.0(2) . .
O3 Cu2 O4 93.55(19) . .
O3 Cu2 O6 170.7(2) . .
O3 Cu2 O10 92.5(2) . 3_565
O4 Cu2 N5 178.3(2) . .
O4 Cu2 O6 92.2(2) . .
O4 Cu2 O10 89.1(2) . 3_565
O6 Cu2 N5 89.2(2) . .
O6 Cu2 O10 94.95(19) . 3_565
N1 Cu3 N6 95.2(2) 4_675 1_655
N1 Cu3 O2 91.0(2) 4_675 4_575
N6 Cu3 O2 102.0(2) 1_655 4_575
O7 Cu3 N1 172.8(2) . 4_675
O7 Cu3 N6 90.1(2) . 1_655
O7 Cu3 O2 92.7(2) . 4_575
O8 Cu3 N1 87.3(2) . 4_675
O8 Cu3 N6 154.3(3) . 1_655
O8 Cu3 O2 103.6(2) . 4_575
O8 Cu3 O7 85.9(2) . .
N2 Cu4 O2W 92.1(3) 4_675 .
N2 Cu4 O4 92.0(2) 4_675 3_665
N2 Cu4 O5 92.5(2) 4_675 3_665
O2W Cu4 O4 140.9(3) . 3_665
O5 Cu4 O2W 86.9(3) 3_665 .
O5 Cu4 O4 54.10(17) 3_665 3_665
O8 Cu4 N2 86.9(2) . 4_675
O8 Cu4 O2W 104.9(3) . .
O8 Cu4 O4 114.1(2) . 3_665
O8 Cu4 O5 168.2(3) . 3_665
O8 Cu4 O9 91.3(2) . .
O9 Cu4 N2 177.5(2) . 4_675
O9 Cu4 O2W 86.8(3) . .
O9 Cu4 O4 90.2(2) . 3_665
O9 Cu4 O5 89.6(2) . 3_665
N5 C1 H1 124.5 . .
N5 C1 N6 111.0(6) . .
N6 C1 H1 124.5 . .
N4 C2 H2 124.3 . .
N4 C2 N6 111.5(6) . .
N6 C2 H2 124.3 . .
N2 C3 H3 123.4 . .
N2 C3 N3 113.2(6) . .
N3 C3 H3 123.4 . .
N1 C4 H4 123.7 . .
N1 C4 N3 112.7(6) . .
N3 C4 H4 123.7 . .
O1 C5 C6 117.0(6) . .
O2 C5 C6 118.4(6) . .
O2 C5 O1 124.6(6) . .
C5 C6 H6 107.8 . .
C7 C6 C5 111.2(6) . .
C7 C6 H6 107.8 . .
O3 C6 C5 108.6(6) . .
O3 C6 H6 107.8 . .
O3 C6 C7 113.3(6) . .
C6 C7 H7A 108.9 . .
C6 C7 H7B 108.9 . .
C6 C7 C8 113.3(7) . .
H7A C7 H7B 107.7 . .
C8 C7 H7A 108.9 . .
C8 C7 H7B 108.9 . .
O4 C8 C7 122.5(7) . .
O5 C8 C7 117.5(7) . .
O5 C8 O4 119.9(7) . .
O6 C9 C10 118.1(8) . .
O7 C9 C10 117.8(7) . .
O7 C9 O6 123.9(7) . .
C9 C10 H10 110.1 . .
C11 C10 C9 114.8(9) . .
C11 C10 H10 110.1 . .
C11 C10 O8 104.2(10) . .
O8 C10 C9 107.4(8) . .
O8 C10 H10 110.1 . .
C10 C11 H11A 107.7 . .
C10 C11 H11B 107.7 . .
C10 C11 C12 118.5(10) . .
H11A C11 H11B 107.1 . .
C12 C11 H11A 107.7 . .
C12 C11 H11B 107.7 . .
O9 C12 C11 119.6(8) . .
O10 C12 C11 117.6(8) . .
O10 C12 O9 122.6(7) . .
C4 N1 Cu3 132.6(5) . 4_476
C4 N1 N2 105.9(5) . .
N2 N1 Cu3 121.6(4) . 4_476
C3 N2 Cu4 133.7(5) . 4_476
C3 N2 N1 106.3(5) . .
N1 N2 Cu4 118.8(4) . 4_476
C3 N3 Cu1 136.3(5) . .
C3 N3 C4 102.0(6) . .
C4 N3 Cu1 121.7(5) . .
C2 N4 Cu1 135.4(5) . .
C2 N4 N5 106.2(6) . .
N5 N4 Cu1 118.3(4) . .
C1 N5 Cu2 129.1(5) . .
C1 N5 N4 107.4(5) . .
N4 N5 Cu2 121.0(4) . .
C1 N6 Cu3 123.8(5) . 1_455
C2 N6 Cu3 129.8(5) . 1_455
C2 N6 C1 104.0(6) . .
C5 O1 Cu1 115.4(4) . .
C5 O2 Cu3 114.8(4) . 4_576
Cu2 O3 Cu1 122.0(2) . .
C6 O3 Cu1 114.7(4) . .
C6 O3 Cu2 119.8(4) . .
C8 O4 Cu2 120.9(4) . .
C8 O5 Cu4 108.5(5) . 3_665
C9 O6 Cu2 118.7(5) . .
C9 O7 Cu3 115.2(5) . .
Cu3 O8 Cu4 124.7(3) . .
C10 O8 Cu3 111.6(5) . .
C10 O8 Cu4 120.6(5) . .
C12 O9 Cu4 127.2(5) . .
C12 O10 Cu2 125.2(6) . 3_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N3 1.979(5) .
Cu1 N4 1.978(6) .
Cu1 O1 1.968(5) .
Cu1 O1W 2.345(5) .
Cu1 O3 1.939(4) .
Cu2 N5 1.980(6) .
Cu2 O3 1.917(5) .
Cu2 O4 1.928(5) .
Cu2 O6 1.980(5) .
Cu2 O10 2.375(5) 3_565
Cu3 N1 1.968(5) 4_675
Cu3 N6 1.982(6) 1_655
Cu3 O2 2.333(5) 4_575
Cu3 O7 1.944(5) .
Cu3 O8 1.886(6) .
Cu4 N2 1.999(6) 4_675
Cu4 O2W 2.402(11) .
Cu4 O4 2.675(5) 3_665
Cu4 O5 2.010(5) 3_665
Cu4 O8 1.932(6) .
Cu4 O9 1.947(5) .
C1 H1 0.9500 .
C1 N5 1.325(9) .
C1 N6 1.357(9) .
C2 H2 0.9500 .
C2 N4 1.336(9) .
C2 N6 1.348(9) .
C3 H3 0.9500 .
C3 N2 1.309(9) .
C3 N3 1.348(9) .
C4 H4 0.9500 .
C4 N1 1.318(8) .
C4 N3 1.357(9) .
C5 C6 1.555(10) .
C5 O1 1.262(8) .
C5 O2 1.246(9) .
C6 H6 1.0000 .
C6 C7 1.497(10) .
C6 O3 1.418(8) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C7 C8 1.502(10) .
C8 O4 1.276(9) .
C8 O5 1.278(9) .
C9 C10 1.533(11) .
C9 O6 1.273(9) .
C9 O7 1.257(9) .
C10 H10 1.0000 .
C10 C11 1.364(14) .
C10 O8 1.526(12) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C11 C12 1.540(12) .
C12 O9 1.267(9) .
C12 O10 1.203(9) .
N1 Cu3 1.968(5) 4_476
N1 N2 1.375(7) .
N2 Cu4 1.999(6) 4_476
N4 N5 1.365(7) .
N6 Cu3 1.982(6) 1_455
O2 Cu3 2.333(5) 4_576
O5 Cu4 2.010(5) 3_665
O10 Cu2 2.375(5) 3_565
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.011 0.000 0.000 211 50 ' '
2 0.001 0.500 0.500 211 50 ' '
