#------------------------------------------------------------------------------
#$Date: 2017-05-05 10:56:39 +0200 (vie 05 de may de 2017) $
#$Revision: 196245 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/29/7042914.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_7042914
loop_
_publ_author_name
'Klongdee, Fatima'
'Boonmak, Jaursup'
'Youngme, Sujittra'
_publ_section_title
;
 Anion-dependent self-assembly of copper coordination polymers based on
 pyrazole-3,5-dicarboxylate and 1,2-di(4-pyridyl)ethylene.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4806
_journal_page_last               4815
_journal_paper_doi               10.1039/c7dt00406k
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C29 H21 Cu2 N7 O7'
_chemical_formula_weight         706.61
_chemical_name_common
'Poly{bis(mu-1,2-di(4-pyridyl)ethylene)-mu5-pyrazole-3,5-dicarboxylato)dicopper(II) nitrate}'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-12-14 deposited with the CCDC.
2017-03-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4115(7)
_cell_length_b                   26.8057(16)
_cell_length_c                   8.4121(5)
_cell_measurement_reflns_used    4859
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.708
_cell_measurement_theta_min      2.9255
_cell_volume                     2798.7(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       BrukerAPEX2
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    SHELXL
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Bruker D8 QUEST PHOTON 100
;
_diffrn_measurement_method       '\fandω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0895
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            26502
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.925
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.582
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         3145
_refine_ls_number_restraints     221
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+12.2555P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.1004
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2409
_reflns_number_total             3145
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00406k2.cif
_cod_data_source_block           compound1
_cod_database_code               7042914
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.871
_shelx_estimated_absorpt_t_max   0.939
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.34135(5) 0.2500 0.54113(8) 0.00627(17) Uani 1 2 d S T P . .
Cu2 Cu 0.63919(5) 0.2500 0.38829(8) 0.00624(16) Uani 1 2 d S T P . .
O1 O 0.4444(3) 0.2500 0.3663(4) 0.0104(8) Uani 1 2 d S TU P . .
O2 O 0.3202(3) 0.2500 0.1731(5) 0.0184(9) Uani 1 2 d S TU P . .
O3 O 0.7678(3) 0.2500 -0.2584(4) 0.0062(7) Uani 1 2 d S TU P . .
O4 O 0.6062(3) 0.2500 -0.3802(4) 0.0089(8) Uani 1 2 d S TU P . .
N1 N 0.3568(2) 0.32467(12) 0.5633(4) 0.0120(7) Uani 1 1 d . U . . .
N2 N 0.3489(2) 0.67470(12) 0.6047(4) 0.0104(7) Uani 1 1 d . U . . .
N3 N 0.6081(3) 0.2500 0.1573(5) 0.0078(9) Uani 1 2 d S TU P . .
N4 N 0.6733(3) 0.2500 0.0314(5) 0.0065(8) Uani 1 2 d S TU P . .
C1 C 0.4339(3) 0.34511(15) 0.6522(5) 0.0134(8) Uani 1 1 d . U . . .
H1 H 0.4847 0.3237 0.7022 0.016 Uiso 1 1 calc R U . . .
C2 C 0.4435(3) 0.39586(14) 0.6749(5) 0.0135(8) Uani 1 1 d . U . . .
H2 H 0.5000 0.4087 0.7392 0.016 Uiso 1 1 calc R U . . .
C3 C 0.3707(4) 0.42830(15) 0.6041(5) 0.0182(9) Uani 1 1 d . U . . .
C4 C 0.2901(4) 0.40684(16) 0.5112(6) 0.0362(13) Uani 1 1 d . U . . .
H4 H 0.2382 0.4273 0.4600 0.043 Uiso 1 1 calc R U . . .
C5 C 0.2862(4) 0.35575(16) 0.4941(6) 0.0305(11) Uani 1 1 d . U . . .
H5 H 0.2308 0.3418 0.4300 0.037 Uiso 1 1 calc R U . . .
C6 C 0.3827(3) 0.48240(15) 0.6251(5) 0.0187(9) Uani 1 1 d . U . . .
H6 H 0.4447 0.4939 0.6801 0.022 Uiso 1 1 calc R U . . .
C7 C 0.3138(4) 0.51642(16) 0.5735(6) 0.0295(11) Uani 1 1 d . U . . .
H7 H 0.2509 0.5047 0.5213 0.035 Uiso 1 1 calc R U . . .
C8 C 0.4176(3) 0.64405(14) 0.6794(5) 0.0116(8) Uani 1 1 d . U . . .
H8 H 0.4748 0.6584 0.7387 0.014 Uiso 1 1 calc R U . . .
C9 C 0.4098(3) 0.59299(15) 0.6748(5) 0.0144(8) Uani 1 1 d . U . . .
H9 H 0.4610 0.5730 0.7292 0.017 Uiso 1 1 calc R U . . .
C10 C 0.3260(4) 0.57071(15) 0.5897(5) 0.0213(9) Uani 1 1 d . U . . .
C11 C 0.2534(4) 0.60272(16) 0.5144(6) 0.0277(11) Uani 1 1 d . U . . .
H11 H 0.1943 0.5894 0.4565 0.033 Uiso 1 1 calc R U . . .
C12 C 0.2674(3) 0.65387(15) 0.5238(5) 0.0203(9) Uani 1 1 d . U . . .
H12 H 0.2175 0.6750 0.4710 0.024 Uiso 1 1 calc R U . . .
C13 C 0.5032(4) 0.2500 0.1030(7) 0.0065(10) Uani 1 2 d S TU P . .
C14 C 0.5018(4) 0.2500 -0.0615(6) 0.0080(11) Uani 1 2 d S TU P . .
H14 H 0.4411 0.2500 -0.1302 0.010 Uiso 1 2 calc R U P . .
C15 C 0.6096(4) 0.2500 -0.1021(7) 0.0077(10) Uani 1 2 d S TU P . .
C16 C 0.4152(4) 0.2500 0.2199(6) 0.0085(11) Uani 1 2 d S TU P . .
C17 C 0.6657(4) 0.2500 -0.2554(7) 0.0080(10) Uani 1 2 d S TU P . .
N5 N 0.5190(8) 0.5027(3) 0.9629(11) 0.026(2) Uani 0.5 1 d D . P A -1
O5 O 0.5819(6) 0.5130(4) 0.8544(11) 0.067(3) Uani 0.5 1 d D . P A -1
O6 O 0.5011(15) 0.4586(4) 0.9986(19) 0.068(7) Uani 0.5 1 d D . P A -1
O7 O 0.4587(14) 0.5357(5) 1.016(2) 0.064(6) Uani 0.5 1 d D . P A -1
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'
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
O1 Cu1 N1 90.44(9) . 7_565
O1 Cu1 N1 90.44(9) . .
N1 Cu1 N1 164.79(18) 7_565 .
O1 Cu1 O3 165.54(14) . 6_556
N1 Cu1 O3 87.68(9) 7_565 6_556
N1 Cu1 O3 87.68(9) . 6_556
O1 Cu1 N4 114.71(16) . 6_556
N1 Cu1 N4 96.71(9) 7_565 6_556
N1 Cu1 N4 96.71(9) . 6_556
O3 Cu1 N4 79.75(15) 6_556 6_556
N3 Cu2 O4 156.89(15) . 1_556
N3 Cu2 N2 92.44(9) . 5_666
O4 Cu2 N2 89.23(9) 1_556 5_666
N3 Cu2 N2 92.44(9) . 3_646
O4 Cu2 N2 89.23(9) 1_556 3_646
N2 Cu2 N2 171.00(18) 5_666 3_646
N3 Cu2 O2 88.30(16) . 6_656
O4 Cu2 O2 114.81(14) 1_556 6_656
N2 Cu2 O2 86.30(9) 5_666 6_656
N2 Cu2 O2 86.30(9) 3_646 6_656
N3 Cu2 O1 74.38(15) . .
O4 Cu2 O1 82.51(13) 1_556 .
N2 Cu2 O1 94.30(9) 5_666 .
N2 Cu2 O1 94.30(9) 3_646 .
O2 Cu2 O1 162.68(14) 6_656 .
C16 O1 Cu1 122.6(3) . .
C16 O1 Cu2 110.8(3) . .
Cu1 O1 Cu2 126.63(18) . .
C16 O2 Cu2 174.5(4) . 6_556
C17 O3 Cu1 115.4(3) . 6_656
C17 O4 Cu2 133.0(3) . 1_554
C1 N1 C5 117.2(4) . .
C1 N1 Cu1 121.8(3) . .
C5 N1 Cu1 120.9(3) . .
C8 N2 C12 117.5(3) . .
C8 N2 Cu2 123.5(3) . 5_666
C12 N2 Cu2 119.0(3) . 5_666
N4 N3 C13 108.1(4) . .
N4 N3 Cu2 131.4(3) . .
C13 N3 Cu2 120.6(4) . .
N3 N4 C15 107.4(4) . .
N3 N4 Cu1 143.7(3) . 6_656
C15 N4 Cu1 108.9(3) . 6_656
N1 C1 C2 123.0(4) . .
N1 C1 H1 118.5 . .
C2 C1 H1 118.5 . .
C1 C2 C3 120.2(4) . .
C1 C2 H2 119.9 . .
C3 C2 H2 119.9 . .
C2 C3 C4 116.7(4) . .
C2 C3 C6 120.1(4) . .
C4 C3 C6 123.2(4) . .
C5 C4 C3 119.6(4) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
N1 C5 C4 123.3(4) . .
N1 C5 H5 118.3 . .
C4 C5 H5 118.3 . .
C7 C6 C3 125.2(4) . .
C7 C6 H6 117.4 . .
C3 C6 H6 117.4 . .
C6 C7 C10 125.9(4) . .
C6 C7 H7 117.1 . .
C10 C7 H7 117.1 . .
N2 C8 C9 123.6(4) . .
N2 C8 H8 118.2 . .
C9 C8 H8 118.2 . .
C8 C9 C10 119.6(4) . .
C8 C9 H9 120.2 . .
C10 C9 H9 120.2 . .
C11 C10 C9 116.8(4) . .
C11 C10 C7 120.0(4) . .
C9 C10 C7 123.2(4) . .
C12 C11 C10 120.1(4) . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
N2 C12 C11 122.4(4) . .
N2 C12 H12 118.8 . .
C11 C12 H12 118.8 . .
N3 C13 C14 110.0(4) . .
N3 C13 C16 118.7(5) . .
C14 C13 C16 131.3(5) . .
C15 C14 C13 103.6(5) . .
C15 C14 H14 128.2 . .
C13 C14 H14 128.2 . .
N4 C15 C14 110.8(5) . .
N4 C15 C17 116.5(4) . .
C14 C15 C17 132.7(5) . .
O2 C16 O1 124.9(5) . .
O2 C16 C13 119.5(5) . .
O1 C16 C13 115.6(4) . .
O3 C17 O4 123.9(5) . .
O3 C17 C15 119.5(5) . .
O4 C17 C15 116.5(4) . .
O5 N5 O6 120.5(10) . .
O5 N5 O7 119.2(11) . .
O6 N5 O7 118.9(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.949(4) .
Cu1 N1 2.019(3) 7_565
Cu1 N1 2.019(3) .
Cu1 O3 2.043(4) 6_556
Cu1 N4 2.173(4) 6_556
Cu2 N3 1.981(5) .
Cu2 O4 1.990(4) 1_556
Cu2 N2 2.025(3) 5_666
Cu2 N2 2.025(3) 3_646
Cu2 O2 2.305(4) 6_656
Cu2 O1 2.425(4) .
O1 C16 1.284(7) .
O2 C16 1.243(6) .
O2 Cu2 2.305(4) 6_556
O3 C17 1.267(6) .
O3 Cu1 2.043(4) 6_656
O4 C17 1.284(6) .
O4 Cu2 1.990(4) 1_554
N1 C1 1.333(5) .
N1 C5 1.341(5) .
N2 C8 1.340(5) .
N2 C12 1.341(5) .
N2 Cu2 2.025(3) 5_666
N3 N4 1.333(6) .
N3 C13 1.380(6) .
N4 C15 1.373(7) .
N4 Cu1 2.173(4) 6_656
C1 C2 1.379(6) .
C1 H1 0.9500 .
C2 C3 1.388(6) .
C2 H2 0.9500 .
C3 C4 1.393(6) .
C3 C6 1.468(5) .
C4 C5 1.378(6) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C7 1.323(6) .
C6 H6 0.9500 .
C7 C10 1.469(6) .
C7 H7 0.9500 .
C8 C9 1.373(5) .
C8 H8 0.9500 .
C9 C10 1.397(6) .
C9 H9 0.9500 .
C10 C11 1.396(6) .
C11 C12 1.384(6) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.384(8) .
C13 C16 1.470(7) .
C14 C15 1.381(7) .
C14 H14 0.9500 .
C15 C17 1.465(8) .
N5 O5 1.232(8) .
N5 O6 1.240(10) .
N5 O7 1.243(10) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C13 N3 N4 C15 0.000(0) . .
Cu2 N3 N4 C15 180.000(0) . .
C13 N3 N4 Cu1 180.0 . 6_656
Cu2 N3 N4 Cu1 0.000(0) . 6_656
C5 N1 C1 C2 0.1(6) . .
Cu1 N1 C1 C2 -177.1(3) . .
N1 C1 C2 C3 0.1(6) . .
C1 C2 C3 C4 -0.1(6) . .
C1 C2 C3 C6 -178.4(4) . .
C2 C3 C4 C5 0.0(8) . .
C6 C3 C4 C5 178.2(5) . .
C1 N1 C5 C4 -0.2(7) . .
Cu1 N1 C5 C4 177.0(4) . .
C3 C4 C5 N1 0.2(9) . .
C2 C3 C6 C7 -174.6(5) . .
C4 C3 C6 C7 7.2(8) . .
C3 C6 C7 C10 -178.2(4) . .
C12 N2 C8 C9 1.2(6) . .
Cu2 N2 C8 C9 -180.0(3) 5_666 .
N2 C8 C9 C10 -0.5(6) . .
C8 C9 C10 C11 -0.6(6) . .
C8 C9 C10 C7 177.6(4) . .
C6 C7 C10 C11 172.8(5) . .
C6 C7 C10 C9 -5.4(8) . .
C9 C10 C11 C12 1.1(7) . .
C7 C10 C11 C12 -177.2(5) . .
C8 N2 C12 C11 -0.6(6) . .
Cu2 N2 C12 C11 -179.5(4) 5_666 .
C10 C11 C12 N2 -0.5(8) . .
N4 N3 C13 C14 0.000(0) . .
Cu2 N3 C13 C14 180.000(0) . .
N4 N3 C13 C16 180.000(0) . .
Cu2 N3 C13 C16 0.000(0) . .
N3 C13 C14 C15 0.000(0) . .
C16 C13 C14 C15 180.000(0) . .
N3 N4 C15 C14 0.000(0) . .
Cu1 N4 C15 C14 180.0 6_656 .
N3 N4 C15 C17 180.000(0) . .
Cu1 N4 C15 C17 0.000(0) 6_656 .
C13 C14 C15 N4 0.000(0) . .
C13 C14 C15 C17 180.000(0) . .
Cu1 O1 C16 O2 0.000(0) . .
Cu2 O1 C16 O2 180.000(0) . .
Cu1 O1 C16 C13 180.000(0) . .
Cu2 O1 C16 C13 0.000(0) . .
N3 C13 C16 O2 180.000(0) . .
C14 C13 C16 O2 0.000(0) . .
N3 C13 C16 O1 0.000(0) . .
C14 C13 C16 O1 180.000(0) . .
Cu1 O3 C17 O4 180.000(0) 6_656 .
Cu1 O3 C17 C15 0.000(0) 6_656 .
Cu2 O4 C17 O3 0.000(1) 1_554 .
Cu2 O4 C17 C15 180.000(0) 1_554 .
N4 C15 C17 O3 0.000(0) . .
C14 C15 C17 O3 180.000(0) . .
N4 C15 C17 O4 180.000(0) . .
C14 C15 C17 O4 0.000(0) . .
