#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:56:56 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179605 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/69/4506931.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_4506931
loop_
_publ_author_name
'Banerjee, Subhabrata'
'Kumar, Dhurjati Prasad'
'Bandyopadhay, Sabyasachi'
'Adarsh, N. N.'
'Dastidar, Parthasarathi'
_publ_section_title
;
 A New Series of CuIICoordination Polymers Derived from
 Bis-pyridyl-bis-urea Ligands and Various Dicarboxylates and Their Role in
 Methanolysis of Epoxide Ring-Opening Catalysis
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5546
_journal_paper_doi               10.1021/cg3011037
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C26 H26 Cu N6 O8'
_chemical_formula_weight         614.07
_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                102.075(2)
_cell_angle_beta                 116.625(2)
_cell_angle_gamma                106.280(2)
_cell_formula_units_Z            1
_cell_length_a                   9.6440(8)
_cell_length_b                   10.2113(8)
_cell_length_c                   10.4677(9)
_cell_measurement_temperature    298(2)
_cell_volume                     814.46(12)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury 2.3, Ortep3v2'
_computing_publication_material  Shelxtl-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker CCD Area detector'
_diffrn_measurement_method       'Phi-Omega 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  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8021
_diffrn_reflns_theta_full        22.88
_diffrn_reflns_theta_max         22.88
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.9446
_exptl_absorpt_correction_T_min  0.8460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             317
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2234
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0700P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1094
_reflns_number_gt                1839
_reflns_number_total             2234
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg3011037_si_002.cif
_cod_data_source_block           sb123_0m
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4506931
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 0.5000 0.0000 1.0000 0.0203(2) Uani 1 2 d S
N1 N 0.4670(3) 0.1339(3) 0.8835(3) 0.0191(7) Uani 1 1 d .
C2 C 0.5159(4) 0.1359(4) 0.7831(4) 0.0224(8) Uani 1 1 d .
H2 H 0.5690 0.0759 0.7689 0.027 Uiso 1 1 calc R
C3 C 0.4899(5) 0.2244(4) 0.6995(4) 0.0280(9) Uani 1 1 d .
H3 H 0.5251 0.2236 0.6300 0.034 Uiso 1 1 calc R
C4 C 0.4116(5) 0.3138(4) 0.7193(4) 0.0244(9) Uani 1 1 d .
H4 H 0.3938 0.3740 0.6639 0.029 Uiso 1 1 calc R
C5 C 0.3593(4) 0.3127(4) 0.8239(4) 0.0183(8) Uani 1 1 d .
C6 C 0.3883(4) 0.2206(4) 0.9025(4) 0.0205(8) Uani 1 1 d .
H6 H 0.3524 0.2179 0.9713 0.025 Uiso 1 1 calc R
N7 N 0.2806(4) 0.4054(3) 0.8423(3) 0.0211(7) Uani 1 1 d .
H7 H 0.2713 0.4599 0.7892 0.025 Uiso 1 1 calc R
C8 C 0.2162(4) 0.4190(4) 0.9362(4) 0.0207(8) Uani 1 1 d .
O9 O 0.2146(3) 0.3430(3) 1.0128(3) 0.0288(6) Uani 1 1 d .
N10 N 0.1559(4) 0.5232(3) 0.9374(3) 0.0242(7) Uani 1 1 d .
H10 H 0.1556 0.5714 0.8790 0.029 Uiso 1 1 calc R
C11 C 0.0914(5) 0.5551(4) 1.0362(4) 0.0265(9) Uani 1 1 d .
H11A H 0.0969 0.6541 1.0547 0.032 Uiso 1 1 calc R
H11B H 0.1639 0.5525 1.1356 0.032 Uiso 1 1 calc R
O12 O 0.4625(3) -0.1463(3) 0.8180(2) 0.0202(6) Uani 1 1 d .
C13 C 0.3469(4) -0.2791(4) 0.7327(4) 0.0195(8) Uani 1 1 d .
O14 O 0.2181(3) -0.3389(3) 0.7360(3) 0.0279(6) Uani 1 1 d .
C15 C 0.3761(4) -0.3698(4) 0.6218(3) 0.0171(8) Uani 1 1 d .
C16 C 0.2344(5) -0.4906(4) 0.4847(4) 0.0220(8) Uani 1 1 d .
H16 H 0.1233 -0.5080 0.4584 0.026 Uiso 1 1 calc R
C17 C 0.2609(4) -0.5814(4) 0.3911(4) 0.0196(8) Uani 1 1 d .
H17 H 0.1670 -0.6585 0.2996 0.024 Uiso 1 1 calc R
C18 C 0.5707(4) -0.4397(4) 0.5689(4) 0.0185(8) Uani 1 1 d .
C19 C 0.5392(4) -0.3443(4) 0.6605(3) 0.0174(8) Uani 1 1 d .
H19 H 0.6314 -0.2627 0.7488 0.021 Uiso 1 1 calc R
O20 O 0.8050(4) 0.1065(4) 1.0975(4) 0.0661(10) 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'
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'
H H 0.0000 0.0000 '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
O12 Cu1 O12 180.000(1) . 2_657
O12 Cu1 N1 88.62(10) . .
O12 Cu1 N1 91.38(10) 2_657 .
O12 Cu1 N1 91.38(10) . 2_657
O12 Cu1 N1 88.62(10) 2_657 2_657
N1 Cu1 N1 180.000(1) . 2_657
O12 Cu1 O20 88.34(10) . .
O12 Cu1 O20 91.66(10) 2_657 .
N1 Cu1 O20 89.85(11) . .
N1 Cu1 O20 90.15(11) 2_657 .
O12 Cu1 O20 91.66(10) . 2_657
O12 Cu1 O20 88.34(10) 2_657 2_657
N1 Cu1 O20 90.15(11) . 2_657
N1 Cu1 O20 89.85(11) 2_657 2_657
O20 Cu1 O20 180.000(1) . 2_657
C2 N1 C6 118.7(3) . .
C2 N1 Cu1 121.3(2) . .
C6 N1 Cu1 120.0(2) . .
N1 C2 C3 121.8(3) . .
N1 C2 H2 119.1 . .
C3 C2 H2 119.1 . .
C4 C3 C2 119.8(3) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C3 C4 C5 119.1(3) . .
C3 C4 H4 120.4 . .
C5 C4 H4 120.4 . .
C6 C5 C4 117.9(3) . .
C6 C5 N7 124.2(3) . .
C4 C5 N7 117.9(3) . .
N1 C6 C5 122.7(3) . .
N1 C6 H6 118.7 . .
C5 C6 H6 118.7 . .
C8 N7 C5 127.3(3) . .
C8 N7 H7 116.3 . .
C5 N7 H7 116.3 . .
O9 C8 N10 122.7(3) . .
O9 C8 N7 122.9(3) . .
N10 C8 N7 114.4(3) . .
C8 N10 C11 120.7(3) . .
C8 N10 H10 119.6 . .
C11 N10 H10 119.6 . .
N10 C11 C11 111.7(4) . 2_567
N10 C11 H11A 109.3 . .
C11 C11 H11A 109.3 2_567 .
N10 C11 H11B 109.3 . .
C11 C11 H11B 109.3 2_567 .
H11A C11 H11B 107.9 . .
C13 O12 Cu1 129.7(2) . .
O14 C13 O12 126.1(3) . .
O14 C13 C15 118.5(3) . .
O12 C13 C15 115.4(3) . .
C19 C15 C16 120.0(3) . .
C19 C15 C13 120.0(3) . .
C16 C15 C13 119.7(3) . .
C17 C16 C15 120.1(3) . .
C17 C16 H16 120.0 . .
C15 C16 H16 120.0 . .
C16 C17 C18 121.1(3) . 2_646
C16 C17 H17 119.4 . .
C18 C17 H17 119.4 2_646 .
C19 C18 C18 119.0(4) . 2_646
C19 C18 C17 122.4(3) . 2_646
C18 C18 C17 118.5(4) 2_646 2_646
C15 C19 C18 121.2(3) . .
C15 C19 H19 119.4 . .
C18 C19 H19 119.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O12 1.971(2) .
Cu1 O12 1.971(2) 2_657
Cu1 N1 2.012(3) .
Cu1 N1 2.012(3) 2_657
Cu1 O20 2.434(3) .
Cu1 O20 2.434(3) 2_657
N1 C2 1.333(4) .
N1 C6 1.356(4) .
C2 C3 1.381(5) .
C2 H2 0.9300 .
C3 C4 1.376(5) .
C3 H3 0.9300 .
C4 C5 1.396(5) .
C4 H4 0.9300 .
C5 C6 1.380(5) .
C5 N7 1.402(4) .
C6 H6 0.9300 .
N7 C8 1.381(4) .
N7 H7 0.8600 .
C8 O9 1.230(4) .
C8 N10 1.349(4) .
N10 C11 1.454(4) .
N10 H10 0.8600 .
C11 C11 1.511(7) 2_567
C11 H11A 0.9700 .
C11 H11B 0.9700 .
O12 C13 1.278(4) .
C13 O14 1.241(4) .
C13 C15 1.508(5) .
C15 C19 1.364(5) .
C15 C16 1.416(5) .
C16 C17 1.364(5) .
C16 H16 0.9300 .
C17 C18 1.421(5) 2_646
C17 H17 0.9300 .
C18 C19 1.412(5) .
C18 C18 1.417(6) 2_646
C18 C17 1.421(5) 2_646
C19 H19 0.9300 .
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
N7 H7 O14 0.86 2.37 3.149(4) 151.1 1_565
N10 H10 O14 0.86 2.13 2.947(4) 159.8 1_565
