#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:27:03 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180435 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/04/7210482.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_7210482
loop_
_publ_author_name
'Wang, Xiu-Li'
'Lin, Hong-Yan'
'Mu, Bao'
'Tian, Ai-Xiang'
'Liu, Guo-Cheng'
'Hu, Ning-Hai'
_publ_section_title
;
 Copper(ii) metal--organic networks derived from
 bis(pyridylformyl)piperazine ligands and aromatic polycarboxylates: 2D
 layered structures and a novel 3,5-connected binodal 3D topology
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1990
_journal_paper_doi               10.1039/c0ce00400f
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C25 H22 Cu N4 O9'
_chemical_formula_sum            'C25 H22 Cu N4 O9'
_chemical_formula_weight         586.01
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 123.748(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8482(11)
_cell_length_b                   20.186(2)
_cell_length_c                   16.4951(15)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.80
_cell_volume                     2726.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13566
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.859
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.068
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         4802
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0821P)²+2.1999P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1623
_reflns_number_gt                3314
_reflns_number_total             4802
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00400f.txt
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7210482
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -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
Cu1 Cu -0.15138(6) -0.62283(2) 0.65916(4) 0.0310(2) Uani 1 1 d .
O1 O 0.1687(7) -0.7472(3) 1.0660(4) 0.148(3) Uani 1 1 d .
O2 O 0.5910(5) -0.4700(2) 1.2878(3) 0.0803(14) Uani 1 1 d .
O3 O -0.1926(4) -0.78518(16) 0.6260(3) 0.0581(11) Uani 1 1 d .
O4 O 0.0235(4) -0.51365(16) 0.7658(3) 0.0616(11) Uani 1 1 d .
O5 O -0.4196(4) -0.65280(15) 0.5548(2) 0.0425(8) Uani 1 1 d .
O6 O -0.2334(4) -0.53324(13) 0.6479(2) 0.0372(8) Uani 1 1 d .
O7 O -0.0164(4) -0.70141(13) 0.6923(2) 0.0380(8) Uani 1 1 d .
O8 O -0.4595(5) -0.74885(18) 0.4799(3) 0.0690(15) Uani 1 1 d .
N1 N 0.2888(6) -0.6532(2) 1.0726(4) 0.0805(17) Uani 1 1 d .
N2 N 0.4929(7) -0.5709(2) 1.2301(3) 0.0800(17) Uani 1 1 d .
N3 N 0.8721(4) -0.60217(18) 1.5478(3) 0.0353(9) Uani 1 1 d .
N4 N -0.1516(5) -0.64012(18) 0.7784(3) 0.0389(9) Uani 1 1 d .
C1 C 0.4917(11) -0.6441(4) 1.2415(5) 0.102(3) Uani 1 1 d .
H1A H 0.5988 -0.6587 1.2948 0.123 Uiso 1 1 calc R
H1B H 0.4136 -0.6555 1.2576 0.123 Uiso 1 1 calc R
C2 C 0.4494(9) -0.6772(4) 1.1545(5) 0.098(3) Uani 1 1 d .
H2A H 0.4447 -0.7246 1.1622 0.118 Uiso 1 1 calc R
H2B H 0.5318 -0.6687 1.1408 0.118 Uiso 1 1 calc R
C3 C 1.0229(8) -0.6013(4) 1.4758(5) 0.078(2) Uani 1 1 d .
H3A H 1.1201 -0.6105 1.4812 0.093 Uiso 1 1 calc R
C4 C 0.1607(8) -0.6921(3) 1.0353(4) 0.0722(19) Uani 1 1 d .
C5 C 0.3377(8) -0.5470(3) 1.1444(4) 0.089(2) Uani 1 1 d .
H5A H 0.2532 -0.5510 1.1573 0.107 Uiso 1 1 calc R
H5B H 0.3489 -0.5004 1.1351 0.107 Uiso 1 1 calc R
C6 C -0.1426(10) -0.6705(4) 0.9444(5) 0.096(2) Uani 1 1 d .
H6A H -0.1396 -0.6811 1.0002 0.115 Uiso 1 1 calc R
C7 C -0.2875(7) -0.6399(3) 0.7777(4) 0.0615(16) Uani 1 1 d .
H7A H -0.3855 -0.6287 0.7203 0.074 Uiso 1 1 calc R
C8 C -0.2889(9) -0.6556(4) 0.8593(5) 0.094(2) Uani 1 1 d .
H8A H -0.3860 -0.6561 0.8564 0.112 Uiso 1 1 calc R
C9 C 0.8932(8) -0.5731(3) 1.3920(4) 0.0707(18) Uani 1 1 d .
H9A H 0.9016 -0.5628 1.3400 0.085 Uiso 1 1 calc R
C10 C 0.0023(7) -0.6696(3) 0.9471(4) 0.0568(15) Uani 1 1 d .
C11 C 0.2879(9) -0.5811(3) 1.0583(5) 0.090(2) Uani 1 1 d .
H11A H 0.3608 -0.5705 1.0379 0.108 Uiso 1 1 calc R
H11B H 0.1787 -0.5671 1.0071 0.108 Uiso 1 1 calc R
C12 C 1.0059(7) -0.6156(3) 1.5510(4) 0.0558(15) Uani 1 1 d .
H12A H 1.0926 -0.6356 1.6067 0.067 Uiso 1 1 calc R
C13 C 0.6053(7) -0.5292(3) 1.2970(4) 0.0505(13) Uani 1 1 d .
C14 C 0.7529(6) -0.5604(2) 1.3867(3) 0.0445(12) Uani 1 1 d .
C15 C -0.0096(6) -0.6537(2) 0.8625(3) 0.0429(12) Uani 1 1 d .
H15A H 0.0857 -0.6523 0.8636 0.051 Uiso 1 1 calc R
C16 C -0.0562(5) -0.7613(2) 0.6844(3) 0.0345(11) Uani 1 1 d .
C17 C 0.7483(6) -0.5743(2) 1.4670(3) 0.0391(11) Uani 1 1 d .
H17A H 0.6543 -0.5638 1.4646 0.047 Uiso 1 1 calc R
C18 C 0.0755(5) -0.8093(2) 0.7531(3) 0.0295(10) Uani 1 1 d .
C19 C -0.1577(5) -0.42239(19) 0.6929(3) 0.0286(10) Uani 1 1 d .
C20 C 0.2250(5) -0.7872(2) 0.8314(3) 0.0310(10) Uani 1 1 d .
H20A H 0.2496 -0.7422 0.8390 0.037 Uiso 1 1 calc R
C21 C -0.1166(5) -0.4950(2) 0.7053(3) 0.0342(11) Uani 1 1 d .
C22 C -0.3024(5) -0.3997(2) 0.6130(3) 0.0299(10) Uani 1 1 d .
H22A H -0.3769 -0.4296 0.5665 0.036 Uiso 1 1 calc R
C23 C 0.3378(5) -0.83230(19) 0.8985(3) 0.0288(10) Uani 1 1 d .
C24 C 0.0428(5) -0.87683(19) 0.7410(3) 0.0303(10) Uani 1 1 d .
H24A H -0.0571 -0.8918 0.6883 0.036 Uiso 1 1 calc R
C25 C -0.5029(5) -0.6893(2) 0.4861(3) 0.0345(11) Uani 1 1 d .
O1W O 0.6780(11) -0.4196(6) 1.1498(7) 0.278(7) Uani 1 1 d .
H1WA H 0.7752 -0.4341 1.1854 0.334 Uiso 1 1 d R
H1WB H 0.6561 -0.4289 1.1917 0.334 Uiso 1 1 d R
H8B H -0.376(7) -0.755(3) 0.519(4) 0.07(2) 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'
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
O7 Cu1 O6 165.47(13) . .
O7 Cu1 N4 87.46(15) . .
O6 Cu1 N4 91.66(14) . .
O7 Cu1 N3 91.03(14) . 1_454
O6 Cu1 N3 88.41(14) . 1_454
N4 Cu1 N3 174.23(15) . 1_454
O7 Cu1 O5 108.59(12) . .
O6 Cu1 O5 85.95(12) . .
N4 Cu1 O5 93.56(14) . .
N3 Cu1 O5 92.20(13) 1_454 .
C25 O5 Cu1 139.6(3) . .
C21 O6 Cu1 109.8(3) . .
C16 O7 Cu1 129.2(3) . .
C25 O8 H8B 111(5) . .
C4 N1 C11 126.7(6) . .
C4 N1 C2 119.6(5) . .
C11 N1 C2 112.2(5) . .
C13 N2 C5 121.8(5) . .
C13 N2 C1 125.5(5) . .
C5 N2 C1 111.7(5) . .
C12 N3 C17 117.8(4) . .
C12 N3 Cu1 122.6(3) . 1_656
C17 N3 Cu1 119.6(3) . 1_656
C7 N4 C15 118.3(4) . .
C7 N4 Cu1 122.8(3) . .
C15 N4 Cu1 118.9(4) . .
C2 C1 N2 110.9(6) . .
C2 C1 H1A 109.5 . .
N2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
N2 C1 H1B 109.5 . .
H1A C1 H1B 108.0 . .
C1 C2 N1 109.5(6) . .
C1 C2 H2A 109.8 . .
N1 C2 H2A 109.8 . .
C1 C2 H2B 109.8 . .
N1 C2 H2B 109.8 . .
H2A C2 H2B 108.2 . .
C12 C3 C9 118.9(6) . .
C12 C3 H3A 120.6 . .
C9 C3 H3A 120.6 . .
O1 C4 N1 122.3(6) . .
O1 C4 C10 118.5(6) . .
N1 C4 C10 119.0(5) . .
C11 C5 N2 113.9(6) . .
C11 C5 H5A 108.8 . .
N2 C5 H5A 108.8 . .
C11 C5 H5B 108.8 . .
N2 C5 H5B 108.8 . .
H5A C5 H5B 107.7 . .
C8 C6 C10 120.1(6) . .
C8 C6 H6A 119.9 . .
C10 C6 H6A 119.9 . .
N4 C7 C8 122.8(6) . .
N4 C7 H7A 118.6 . .
C8 C7 H7A 118.6 . .
C6 C8 C7 118.0(7) . .
C6 C8 H8A 121.0 . .
C7 C8 H8A 121.0 . .
C14 C9 C3 118.9(5) . .
C14 C9 H9A 120.5 . .
C3 C9 H9A 120.5 . .
C15 C10 C6 117.3(5) . .
C15 C10 C4 121.0(6) . .
C6 C10 C4 121.4(6) . .
C5 C11 N1 110.8(6) . .
C5 C11 H11A 109.5 . .
N1 C11 H11A 109.5 . .
C5 C11 H11B 109.5 . .
N1 C11 H11B 109.5 . .
H11A C11 H11B 108.1 . .
N3 C12 C3 122.9(5) . .
N3 C12 H12A 118.6 . .
C3 C12 H12A 118.6 . .
O2 C13 N2 122.4(5) . .
O2 C13 C14 121.0(5) . .
N2 C13 C14 116.6(5) . .
C9 C14 C17 118.3(5) . .
C9 C14 C13 121.8(5) . .
C17 C14 C13 119.8(5) . .
N4 C15 C10 123.5(5) . .
N4 C15 H15A 118.3 . .
C10 C15 H15A 118.3 . .
O3 C16 O7 126.8(4) . .
O3 C16 C18 116.3(4) . .
O7 C16 C18 116.9(4) . .
N3 C17 C14 123.2(5) . .
N3 C17 H17A 118.4 . .
C14 C17 H17A 118.4 . .
C24 C18 C20 119.4(4) . .
C24 C18 C16 119.2(4) . .
C20 C18 C16 121.2(4) . .
C22 C19 C24 119.2(4) . 2_556
C22 C19 C21 120.8(4) . .
C24 C19 C21 119.8(4) 2_556 .
C23 C20 C18 119.8(4) . .
C23 C20 H20A 120.1 . .
C18 C20 H20A 120.1 . .
O4 C21 O6 124.3(4) . .
O4 C21 C19 120.3(4) . .
O6 C21 C19 115.4(4) . .
C19 C22 C23 120.3(4) . 2_556
C19 C22 H22A 119.9 . .
C23 C22 H22A 119.9 2_556 .
C20 C23 C22 120.3(4) . 2_546
C20 C23 C25 121.8(4) . 4_646
C22 C23 C25 117.9(3) 2_546 4_646
C18 C24 C19 120.8(4) . 2_546
C18 C24 H24A 119.6 . .
C19 C24 H24A 119.6 2_546 .
O5 C25 O8 123.7(4) . .
O5 C25 C23 122.0(4) . 4_445
O8 C25 C23 114.2(4) . 4_445
H1WA O1W H1WB 93.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O7 1.943(3) .
Cu1 O6 1.947(3) .
Cu1 N4 1.999(4) .
Cu1 N3 2.018(4) 1_454
Cu1 O5 2.292(3) .
O1 C4 1.205(7) .
O2 C13 1.204(6) .
O3 C16 1.235(5) .
O4 C21 1.229(5) .
O5 C25 1.211(5) .
O6 C21 1.267(5) .
O7 C16 1.255(5) .
O8 C25 1.299(5) .
O8 H8B 0.72(6) .
N1 C4 1.314(8) .
N1 C11 1.473(8) .
N1 C2 1.479(8) .
N2 C13 1.339(7) .
N2 C5 1.472(7) .
N2 C1 1.491(8) .
N3 C12 1.317(6) .
N3 C17 1.332(5) .
N3 Cu1 2.018(4) 1_656
N4 C7 1.332(7) .
N4 C15 1.341(6) .
C1 C2 1.420(9) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C12 1.372(8) .
C3 C9 1.381(8) .
C3 H3A 0.9300 .
C4 C10 1.495(8) .
C5 C11 1.400(9) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 C8 1.374(10) .
C6 C10 1.402(10) .
C6 H6A 0.9300 .
C7 C8 1.390(8) .
C7 H7A 0.9300 .
C8 H8A 0.9300 .
C9 C14 1.360(8) .
C9 H9A 0.9300 .
C10 C15 1.372(7) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12A 0.9300 .
C13 C14 1.520(7) .
C14 C17 1.378(6) .
C15 H15A 0.9300 .
C16 C18 1.508(5) .
C17 H17A 0.9300 .
C18 C24 1.389(6) .
C18 C20 1.387(5) .
C19 C22 1.375(6) .
C19 C24 1.394(5) 2_556
C19 C21 1.504(6) .
C20 C23 1.386(5) .
C20 H20A 0.9300 .
C22 C23 1.391(6) 2_556
C22 H22A 0.9300 .
C23 C22 1.391(6) 2_546
C23 C25 1.490(6) 4_646
C24 C19 1.394(5) 2_546
C24 H24A 0.9300 .
C25 C23 1.490(6) 4_445
O1W H1WA 0.8500 .
O1W H1WB 0.8500 .
