#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:52:11 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180521 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/90/7219070.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_7219070
loop_
_publ_author_name
'Han, Lu-Lu'
'Wang, Su-Na'
'Jagličić, Zvonko'
'Zeng, Su-Yuan'
'Zheng, Jun'
'Li, Zhong-Hui'
'Chen, Jiang-Shan'
'Sun, Di'
_publ_section_title
;
 Synthesis, structural versatility and magnetic properties of a series of
 copper(ii) coordination polymers based on bipyrazole and various
 dicarboxylate ligands
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1405
_journal_paper_doi               10.1039/C4CE02248C
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C25 H27 Cu2 N4 O7, H2 O'
_chemical_formula_sum            'C25 H29 Cu2 N4 O8'
_chemical_formula_weight         640.60
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-01-15
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_audit_update_record
;
2014-11-04 deposited with the CCDC.
2014-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                113.262(2)
_cell_angle_beta                 114.306(2)
_cell_angle_gamma                96.107(2)
_cell_formula_units_Z            2
_cell_length_a                   11.5804(16)
_cell_length_b                   11.6236(16)
_cell_length_c                   12.3308(18)
_cell_measurement_reflns_used    1661
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     1316.1(3)
_computing_data_reduction        'SAINT v7.23A (Bruker, 2003)'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_unetI/netI     0.1008
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6647
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.01
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.672
_exptl_absorpt_correction_T_max  0.8506
_exptl_absorpt_correction_T_min  0.7875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             658
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         4604
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.903
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0446
_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)+(0.0422P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1090
_reflns_number_gt                3019
_reflns_number_total             4604
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce02248c2.cif
_cod_data_source_block           p7
_cod_depositor_comments
'Adding full bibliography for 7219064--7219070.cif.'
_cod_database_code               7219070
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -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
Cu1 Cu 0.97637(5) 0.86622(5) 0.89115(5) 0.02473(17) Uani 1 1 d .
Cu2 Cu 0.96869(5) 0.85564(6) 1.14319(5) 0.03051(18) Uani 1 1 d .
C1 C 0.8227(5) 0.7175(5) 0.5343(5) 0.0404(13) Uani 1 1 d .
H1A H 0.7871 0.6414 0.5379 0.061 Uiso 1 1 calc R
H1B H 0.7968 0.6940 0.4418 0.061 Uiso 1 1 calc R
H1C H 0.7882 0.7862 0.5695 0.061 Uiso 1 1 calc R
C2 C 0.9704(4) 0.7651(4) 0.6173(4) 0.0249(10) Uani 1 1 d .
C3 C 1.0675(5) 0.7688(4) 0.5760(4) 0.0282(11) Uani 1 1 d .
C4 C 1.1908(5) 0.8194(4) 0.6935(5) 0.0311(11) Uani 1 1 d .
C5 C 1.3298(5) 0.8490(6) 0.7176(5) 0.0505(15) Uani 1 1 d .
H5A H 1.3580 0.7727 0.7095 0.076 Uiso 1 1 calc R
H5B H 1.3883 0.9219 0.8074 0.076 Uiso 1 1 calc R
H5C H 1.3330 0.8714 0.6517 0.076 Uiso 1 1 calc R
C6 C 0.9201(6) 0.4841(5) 0.2943(6) 0.0612(17) Uani 1 1 d .
H6A H 0.8495 0.4786 0.3156 0.092 Uiso 1 1 calc R
H6B H 0.9914 0.4635 0.3504 0.092 Uiso 1 1 calc R
H6C H 0.8864 0.4223 0.2003 0.092 Uiso 1 1 calc R
C7 C 0.9715(5) 0.6208(4) 0.3199(5) 0.0362(12) Uani 1 1 d .
C8 C 1.0403(5) 0.7393(4) 0.4374(4) 0.0298(11) Uani 1 1 d .
C9 C 1.0692(5) 0.8346(4) 0.4004(4) 0.0290(11) Uani 1 1 d .
C10 C 1.1442(5) 0.9788(5) 0.4874(5) 0.0402(13) Uani 1 1 d .
H10A H 1.2322 0.9948 0.4978 0.060 Uiso 1 1 calc R
H10B H 1.1513 1.0083 0.5751 0.060 Uiso 1 1 calc R
H10C H 1.0976 1.0262 0.4454 0.060 Uiso 1 1 calc R
C11 C 1.2241(5) 0.9310(5) 1.1602(5) 0.0383(13) Uani 1 1 d .
C12 C 1.3706(5) 1.0053(7) 1.2436(6) 0.0657(19) Uani 1 1 d .
H12A H 1.3836 1.0964 1.2625 0.079 Uiso 1 1 calc R
H12B H 1.4131 0.9675 1.1909 0.079 Uiso 1 1 calc R
C13 C 1.4391(5) 1.0033(6) 1.3776(5) 0.0432(14) Uani 1 1 d .
C14 C 1.4597(5) 0.8898(6) 1.3806(6) 0.0542(16) Uani 1 1 d .
H14 H 1.4319 0.8136 1.2992 0.065 Uiso 1 1 calc R
C15 C 1.5203(5) 0.8862(6) 1.5009(6) 0.0515(15) Uani 1 1 d .
H15 H 1.5340 0.8085 1.4999 0.062 Uiso 1 1 calc R
C16 C 0.6840(5) 0.8250(5) 1.0495(6) 0.0389(13) Uani 1 1 d .
C17 C 0.5599(6) 0.7746(6) 1.0558(7) 0.0637(18) Uani 1 1 d .
H17A H 0.5729 0.8308 1.1453 0.076 Uiso 1 1 calc R
H17B H 0.4830 0.7825 0.9900 0.076 Uiso 1 1 calc R
C18 C 0.5880(7) 0.6016(7) 1.1271(7) 0.080(2) Uani 1 1 d .
H18 H 0.6491 0.6683 1.2150 0.096 Uiso 1 1 calc R
C19 C 0.5300(5) 0.6335(5) 1.0279(6) 0.0441(13) Uani 1 1 d .
C20 C 0.4423(7) 0.5313(7) 0.8999(7) 0.081(2) Uani 1 1 d .
H20 H 0.4016 0.5497 0.8289 0.097 Uiso 1 1 calc R
C21 C 0.8170(5) 0.6296(5) 0.8419(5) 0.0362(12) Uani 1 1 d .
C22 C 0.6910(5) 0.5089(5) 0.7499(5) 0.0521(15) Uani 1 1 d .
H22A H 0.7175 0.4301 0.7259 0.063 Uiso 1 1 calc R
H22B H 0.6469 0.5062 0.8012 0.063 Uiso 1 1 calc R
C23 C 0.5913(5) 0.5037(5) 0.6208(5) 0.0436(14) Uani 1 1 d .
C24 C 0.5081(6) 0.5780(6) 0.6199(6) 0.0574(16) Uani 1 1 d .
H24 H 0.5124 0.6334 0.7012 0.069 Uiso 1 1 calc R
C25 C 0.4177(6) 0.5735(5) 0.5018(6) 0.0564(16) Uani 1 1 d .
H25 H 0.3611 0.6243 0.5052 0.068 Uiso 1 1 calc R
N1 N 1.0329(4) 0.8101(3) 0.7525(4) 0.0280(9) Uani 1 1 d .
N2 N 1.1644(4) 0.8431(4) 0.7954(4) 0.0292(9) Uani 1 1 d .
H2 H 1.2253 0.8759 0.8791 0.035 Uiso 1 1 calc R
N3 N 0.9579(4) 0.6469(4) 0.2188(4) 0.0415(11) Uani 1 1 d .
H3 H 0.9166 0.5880 0.1343 0.050 Uiso 1 1 calc R
N4 N 1.0164(4) 0.7763(4) 0.2652(4) 0.0332(9) Uani 1 1 d .
O1 O 1.1575(3) 0.9495(4) 1.2224(3) 0.0487(10) Uani 1 1 d .
O1W O 0.8388(7) 0.4008(6) -0.0320(6) 0.147(2) Uani 1 1 d .
H1WA H 0.8284 0.3373 -0.0154 0.176 Uiso 1 1 d R
H1WB H 0.8894 0.3937 -0.0667 0.176 Uiso 1 1 d R
O2 O 1.1727(3) 0.8591(3) 1.0334(3) 0.0397(8) Uani 1 1 d .
O3 O 0.7935(4) 0.8286(4) 1.1354(4) 0.0556(11) Uani 1 1 d .
O4 O 0.6691(3) 0.8641(4) 0.9663(4) 0.0497(10) Uani 1 1 d .
O5 O 0.8931(4) 0.6506(3) 0.9585(4) 0.0505(10) Uani 1 1 d .
O6 O 0.8342(3) 0.7007(3) 0.7910(3) 0.0386(8) Uani 1 1 d .
O7 O 0.9239(3) 0.9414(3) 1.0299(3) 0.0229(7) Uani 1 1 d .
H7A H 0.8273 0.9267 0.9856 0.028 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'
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
N1 Cu1 Cu1 132.19(11) . 2_777
N1 Cu1 O2 87.06(14) . .
N1 Cu1 O7 91.88(13) . 2_777
O2 Cu1 Cu1 90.22(9) . 2_777
O6 Cu1 Cu1 132.25(10) . 2_777
O6 Cu1 N1 92.02(14) . .
O6 Cu1 O2 112.39(13) . .
O6 Cu1 O7 161.81(13) . 2_777
O6 Cu1 O7 92.85(12) . .
O7 Cu1 Cu1 41.86(8) . 2_777
O7 Cu1 Cu1 40.35(8) 2_777 2_777
O7 Cu1 N1 173.59(13) . .
O7 Cu1 O2 94.92(12) . .
O7 Cu1 O2 85.54(12) 2_777 .
O7 Cu1 O7 82.21(12) . 2_777
N4 Cu2 O5 90.12(14) 1_556 .
O1 Cu2 N4 90.70(15) . 1_556
O1 Cu2 O3 155.03(17) . .
O1 Cu2 O5 113.39(14) . .
O1 Cu2 O7 88.50(13) . .
O3 Cu2 N4 85.99(15) . 1_556
O3 Cu2 O5 91.39(16) . .
O7 Cu2 N4 177.47(14) . 1_556
O7 Cu2 O3 93.73(13) . .
O7 Cu2 O5 92.40(12) . .
H1A C1 H1B 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
C3 C2 C1 129.5(4) . .
N1 C2 C1 121.4(4) . .
N1 C2 C3 109.1(4) . .
C2 C3 C8 125.7(4) . .
C4 C3 C2 105.9(4) . .
C4 C3 C8 128.0(4) . .
C3 C4 C5 131.9(4) . .
N2 C4 C3 106.1(4) . .
N2 C4 C5 122.0(4) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5B 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
H6A C6 H6B 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C7 C6 H6A 109.5 . .
C7 C6 H6B 109.5 . .
C7 C6 H6C 109.5 . .
C8 C7 C6 131.7(4) . .
N3 C7 C6 122.2(4) . .
N3 C7 C8 106.0(4) . .
C7 C8 C3 127.9(4) . .
C7 C8 C9 106.6(4) . .
C9 C8 C3 125.1(4) . .
C8 C9 C10 129.7(4) . .
N4 C9 C8 109.2(4) . .
N4 C9 C10 121.1(4) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10B 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O1 C11 C12 116.9(5) . .
O2 C11 C12 119.1(5) . .
O2 C11 O1 123.9(4) . .
C11 C12 H12A 108.8 . .
C11 C12 H12B 108.8 . .
C11 C12 C13 113.7(4) . .
H12A C12 H12B 107.7 . .
C13 C12 H12A 108.8 . .
C13 C12 H12B 108.8 . .
C14 C13 C12 121.0(6) . .
C15 C13 C12 121.0(6) 2_878 .
C15 C13 C14 117.9(5) 2_878 .
C13 C14 H14 119.2 . .
C15 C14 C13 121.6(5) . .
C15 C14 H14 119.2 . .
C13 C15 C14 120.4(5) 2_878 .
C13 C15 H15 119.8 2_878 .
C14 C15 H15 119.8 . .
O3 C16 C17 116.1(5) . .
O4 C16 C17 118.0(5) . .
O4 C16 O3 125.8(4) . .
C16 C17 H17A 108.8 . .
C16 C17 H17B 108.8 . .
H17A C17 H17B 107.7 . .
C19 C17 C16 114.0(4) . .
C19 C17 H17A 108.8 . .
C19 C17 H17B 108.8 . .
C19 C18 H18 119.3 . .
C19 C18 C20 121.3(6) . 2_667
C20 C18 H18 119.3 2_667 .
C18 C19 C17 121.8(6) . .
C18 C19 C20 116.9(5) . .
C20 C19 C17 121.2(6) . .
C18 C20 H20 119.1 2_667 .
C19 C20 C18 121.7(6) . 2_667
C19 C20 H20 119.1 . .
O5 C21 C22 118.7(4) . .
O5 C21 O6 125.4(5) . .
O6 C21 C22 115.9(5) . .
C21 C22 H22A 108.4 . .
C21 C22 H22B 108.4 . .
H22A C22 H22B 107.5 . .
C23 C22 C21 115.5(4) . .
C23 C22 H22A 108.4 . .
C23 C22 H22B 108.4 . .
C24 C23 C22 122.0(5) . .
C24 C23 C25 116.3(5) . 2_666
C25 C23 C22 121.6(6) 2_666 .
C23 C24 H24 119.1 . .
C23 C24 C25 121.8(5) . .
C25 C24 H24 119.1 . .
C23 C25 C24 121.9(6) 2_666 .
C23 C25 H25 119.1 2_666 .
C24 C25 H25 119.1 . .
C2 N1 Cu1 134.4(3) . .
N2 N1 Cu1 118.0(3) . .
N2 N1 C2 106.3(3) . .
C4 N2 H2 123.7 . .
N1 N2 C4 112.7(4) . .
N1 N2 H2 123.7 . .
C7 N3 H3 123.8 . .
C7 N3 N4 112.4(4) . .
N4 N3 H3 123.8 . .
C9 N4 Cu2 129.4(3) . 1_554
C9 N4 N3 105.7(4) . .
N3 N4 Cu2 121.6(3) . 1_554
C11 O1 Cu2 125.9(3) . .
H1WA O1W H1WB 109.5 . .
C11 O2 Cu1 119.5(3) . .
C16 O3 Cu2 129.2(3) . .
C21 O5 Cu2 121.0(3) . .
C21 O6 Cu1 123.9(3) . .
Cu1 O7 Cu1 97.79(11) . 2_777
Cu1 O7 H7A 109.6 . .
Cu1 O7 H7A 109.6 2_777 .
Cu2 O7 Cu1 109.27(13) . .
Cu2 O7 Cu1 120.25(14) . 2_777
Cu2 O7 H7A 109.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 Cu1 3.0019(11) 2_777
Cu1 N1 1.977(3) .
Cu1 O2 2.264(3) .
Cu1 O6 1.927(3) .
Cu1 O7 1.962(3) .
Cu1 O7 2.022(3) 2_777
Cu2 N4 1.985(4) 1_556
Cu2 O1 1.954(3) .
Cu2 O3 1.976(3) .
Cu2 O5 2.294(4) .
Cu2 O7 1.956(3) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C1 C2 1.480(6) .
C2 C3 1.416(6) .
C2 N1 1.347(5) .
C3 C4 1.389(6) .
C3 C8 1.485(6) .
C4 C5 1.485(6) .
C4 N2 1.345(5) .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C6 C7 1.492(7) .
C7 C8 1.368(6) .
C7 N3 1.348(6) .
C8 C9 1.412(6) .
C9 C10 1.489(6) .
C9 N4 1.339(5) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C12 1.494(7) .
C11 O1 1.273(5) .
C11 O2 1.262(6) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C12 C13 1.522(7) .
C13 C14 1.377(7) .
C13 C15 1.374(8) 2_878
C14 H14 0.9300 .
C14 C15 1.376(7) .
C15 C13 1.374(8) 2_878
C15 H15 0.9300 .
C16 C17 1.537(7) .
C16 O3 1.257(6) .
C16 O4 1.236(6) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C17 C19 1.504(7) .
C18 H18 0.9300 .
C18 C19 1.349(8) .
C18 C20 1.415(8) 2_667
C19 C20 1.370(8) .
C20 C18 1.415(8) 2_667
C20 H20 0.9300 .
C21 C22 1.526(6) .
C21 O5 1.240(6) .
C21 O6 1.263(6) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C22 C23 1.505(7) .
C23 C24 1.360(7) .
C23 C25 1.371(7) 2_666
C24 H24 0.9300 .
C24 C25 1.375(8) .
C25 C23 1.371(7) 2_666
C25 H25 0.9300 .
N1 N2 1.341(5) .
N2 H2 0.8600 .
N3 H3 0.8600 .
N3 N4 1.353(5) .
N4 Cu2 1.985(4) 1_554
O1W H1WA 0.8497 .
O1W H1WB 0.8499 .
O7 Cu1 2.022(3) 2_777
O7 H7A 0.9800 .
