#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:42:58 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180481 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/50/7215032.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_7215032
loop_
_publ_author_name
'Yu, Xiao-Yang'
'Cui, Xiao-Bing'
'Yang, Jia-Jun'
'Zhang, Jian-Po'
'Luo, Yu-Hui'
'Zhang, Hong'
'Gao, Wei-Ping'
_publ_section_title
;
 A series of coordination polymers constructed from in situ amidation
 ligands: syntheses, structures and luminescent properties
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              4719
_journal_paper_doi               10.1039/c2ce06730g
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C20 H18 Cu2 N4 O16'
_chemical_formula_weight         697.48
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_cell_angle_alpha                95.92(3)
_cell_angle_beta                 108.90(3)
_cell_angle_gamma                94.26(3)
_cell_formula_units_Z            1
_cell_length_a                   6.6226(13)
_cell_length_b                   9.6570(19)
_cell_length_c                   9.752(2)
_cell_measurement_temperature    293(2)
_cell_volume                     583.1(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0613
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5796
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    1.921
_exptl_absorpt_correction_T_max  0.8935
_exptl_absorpt_correction_T_min  0.8461
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.986
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2658
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0456
_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)+(0.0607P)²+0.5629P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1242
_reflns_number_gt                1940
_reflns_number_total             2658
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06730g.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7215032
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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 1.42629(7) -0.13297(5) 0.45630(5) 0.02640(18) Uani 1 1 d U
C1 C 0.7757(6) -0.1339(4) 0.2343(4) 0.0224(8) Uani 1 1 d .
C2 C 0.7427(6) 0.0164(4) 0.2427(4) 0.0193(7) Uani 1 1 d .
C3 C 0.5414(6) 0.0603(4) 0.1833(4) 0.0216(8) Uani 1 1 d .
H3 H 0.4225 -0.0057 0.1370 0.026 Uiso 1 1 calc R
C4 C 0.5166(6) 0.2012(4) 0.1925(4) 0.0208(8) Uani 1 1 d .
C5 C 0.6998(6) 0.3006(4) 0.2624(4) 0.0196(7) Uani 1 1 d .
C6 C 0.8971(6) 0.2561(4) 0.3239(4) 0.0214(8) Uani 1 1 d .
H6 H 1.0154 0.3217 0.3731 0.026 Uiso 1 1 calc R
C7 C 0.9228(5) 0.1140(4) 0.3137(4) 0.0182(7) Uani 1 1 d .
C8 C 1.1330(6) 0.0688(4) 0.3777(4) 0.0195(7) Uani 1 1 d .
C9 C 0.3025(6) 0.2532(4) 0.1348(4) 0.0263(8) Uani 1 1 d .
C10 C 0.6888(6) 0.4564(4) 0.2751(4) 0.0245(8) Uani 1 1 d .
N1 N 0.9756(5) -0.1618(3) 0.2987(4) 0.0251(7) Uani 1 1 d .
N2 N 1.1594(5) -0.0658(3) 0.3705(3) 0.0207(6) Uani 1 1 d .
O1 O 0.6272(4) -0.2295(3) 0.1698(3) 0.0317(7) Uani 1 1 d .
O2 O 1.2922(4) 0.1626(3) 0.4435(3) 0.0288(6) Uani 1 1 d .
O3 O 0.2757(5) 0.3759(3) 0.1553(4) 0.0421(8) Uani 1 1 d .
O4 O 0.1463(5) 0.1542(3) 0.0609(3) 0.0361(7) Uani 1 1 d .
H4 H 0.0363 0.1898 0.0234 0.054 Uiso 1 1 calc R
O5 O 0.6873(5) 0.5067(3) 0.1545(3) 0.0339(7) Uani 1 1 d .
H5 H 0.6589 0.5879 0.1591 0.051 Uiso 1 1 calc R
O6 O 0.6987(6) 0.5255(3) 0.3862(3) 0.0479(9) Uani 1 1 d .
O1W O 1.2365(5) -0.3776(3) 0.3712(4) 0.0428(7) Uani 1 1 d U
H1WA H 1.2357 -0.3952 0.2838 0.051 Uiso 1 1 d R
H1WB H 1.2627 -0.4503 0.4133 0.051 Uiso 1 1 d R
O2W O 0.1858(6) 0.7078(5) 0.0553(4) 0.0481(9) Uani 1 1 d .
H1 H 0.984(10) -0.257(7) 0.305(7) 0.072(19) Uiso 1 1 d .
H2WA H 0.164(9) 0.618(6) 0.017(6) 0.051(17) Uiso 1 1 d .
H2WB H 0.317(13) 0.740(8) 0.105(8) 0.10(3) 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
O2 Cu1 N2 168.75(12) 2_856 .
O2 Cu1 O1W 103.15(12) 2_856 .
N2 Cu1 O1W 87.94(12) . .
O2 Cu1 Cu1 83.83(9) 2_856 2_856
N2 Cu1 Cu1 84.99(10) . 2_856
O1W Cu1 Cu1 172.26(8) . 2_856
O1 C1 N1 121.4(3) . .
O1 C1 C2 122.8(3) . .
N1 C1 C2 115.9(3) . .
C3 C2 C7 120.6(3) . .
C3 C2 C1 121.9(3) . .
C7 C2 C1 117.5(3) . .
C4 C3 C2 120.4(3) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
C3 C4 C5 119.1(3) . .
C3 C4 C9 122.3(3) . .
C5 C4 C9 118.5(3) . .
C6 C5 C4 120.0(3) . .
C6 C5 C10 117.1(3) . .
C4 C5 C10 122.9(3) . .
C5 C6 C7 120.9(3) . .
C5 C6 H6 119.6 . .
C7 C6 H6 119.6 . .
C6 C7 C2 118.9(3) . .
C6 C7 C8 120.2(3) . .
C2 C7 C8 120.9(3) . .
O2 C8 N2 120.8(3) . .
O2 C8 C7 118.3(3) . .
N2 C8 C7 120.8(3) . .
O3 C9 O4 123.4(4) . .
O3 C9 C4 122.8(4) . .
O4 C9 C4 113.8(3) . .
O6 C10 O5 124.9(3) . .
O6 C10 C5 122.9(3) . .
O5 C10 C5 111.9(3) . .
C1 N1 N2 127.8(3) . .
C1 N1 H1 112(4) . .
N2 N1 H1 119(4) . .
C8 N2 N1 117.1(3) . .
C8 N2 Cu1 123.3(3) . .
N1 N2 Cu1 119.5(2) . .
C8 O2 Cu1 127.0(2) . 2_856
C9 O4 H4 109.5 . .
C10 O5 H5 109.5 . .
Cu1 O1W H1WA 104.2 . .
Cu1 O1W H1WB 128.0 . .
H1WA O1W H1WB 109.1 . .
H2WA O2W H2WB 116(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.862(3) 2_856
Cu1 N2 1.889(3) .
Cu1 O1W 2.516(3) .
Cu1 Cu1 2.6291(13) 2_856
C1 O1 1.249(5) .
C1 N1 1.330(5) .
C1 C2 1.482(5) .
C2 C3 1.388(5) .
C2 C7 1.398(5) .
C3 C4 1.380(5) .
C3 H3 0.9300 .
C4 C5 1.419(5) .
C4 C9 1.492(5) .
C5 C6 1.372(5) .
C5 C10 1.507(5) .
C6 C7 1.393(5) .
C6 H6 0.9300 .
C7 C8 1.450(5) .
C8 O2 1.282(4) .
C8 N2 1.322(4) .
C9 O3 1.217(5) .
C9 O4 1.316(5) .
C10 O6 1.193(5) .
C10 O5 1.315(5) .
N1 N2 1.406(4) .
N1 H1 0.94(6) .
O2 Cu1 1.862(3) 2_856
O4 H4 0.8200 .
O5 H5 0.8200 .
O1W H1WA 0.8500 .
O1W H1WB 0.8499 .
O2W H2WA 0.89(6) .
O2W H2WB 0.86(8) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2W H2WB O1 0.86(8) 1.93(8) 2.764(5) 162(8) 1_565
O2W H2WA O5 0.89(6) 2.46(6) 3.111(5) 130(4) 2_665
O1W H1WB O6 0.85 2.10 2.820(4) 142.1 2_756
O1W H1WA O3 0.85 2.50 3.094(5) 127.6 1_645
O1W H1WA O2W 0.85 2.47 3.190(5) 143.3 1_645
O5 H5 O1 0.82 1.79 2.604(4) 173.6 1_565
O4 H4 O2W 0.82 1.84 2.651(5) 172.2 2_565
N1 H1 O1W 0.94(6) 2.08(6) 2.807(4) 134(5) .
