#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:14:44 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179657 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/10/4511050.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_4511050
loop_
_publ_author_name
'Hu, Mei-Hong'
'Shen, Gui-Lan'
'Zhang, Jing-Xiang'
'Yin, Ye-Gao'
'Li, Dan'
_publ_section_title
;
 New Copper Coordination Polymers Derived fromp- ando-BIMB via Different
 Reaction Approaches: Toward the Effects of Isomeric Ligands (BIMB =
 Bis-(imidazol-1-ylmethyl)benzene)
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4533
_journal_paper_doi               10.1021/cg900547b
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C28 H28 Cu N14'
_chemical_formula_weight         624.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           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_method           SHELXL-97
_cell_angle_alpha                104.358(2)
_cell_angle_beta                 90.672(2)
_cell_angle_gamma                104.581(2)
_cell_formula_units_Z            1
_cell_length_a                   8.3080(11)
_cell_length_b                   9.3858(13)
_cell_length_c                   9.4912(13)
_cell_measurement_temperature    273(2)
_cell_volume                     691.71(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker Apex CCD'
_diffrn_measurement_method       '/w 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  0.0138
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_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            6524
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_T_max  0.9062
_exptl_absorpt_correction_T_min  0.8707
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             323
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5831
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          1.017
_refine_ls_shift/su_mean         0.163
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0434P)²+0.1928P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                5348
_reflns_number_total             5831
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900547b_si_002.cif
_cod_data_source_block           complex4
_cod_database_code               4511050
loop_
_symmetry_equiv_pos_as_xyz
'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 0.60961(13) 0.74455(13) -0.20622(12) 0.03027(9) Uani 1 1 d .
N2 N 0.8273(6) 0.8423(5) -0.2739(5) 0.0282(11) Uani 1 1 d .
C19 C 0.3462(7) 0.5103(7) -0.1188(7) 0.0297(13) Uani 1 1 d .
H19 H 0.4098 0.4401 -0.1382 0.036 Uiso 1 1 calc R
N1 N 0.3895(6) 0.6453(6) -0.1390(6) 0.0309(12) Uani 1 1 d .
N4 N 0.7145(7) 0.7889(6) -0.0055(6) 0.0328(12) Uani 1 1 d .
N3 N 0.5016(7) 0.6984(6) -0.4111(6) 0.0272(11) Uani 1 1 d .
C11 C 0.0976(7) 0.4263(7) 0.2431(7) 0.0316(13) Uani 1 1 d .
C8 C 0.0922(7) 0.3424(6) -0.0326(6) 0.0300(13) Uani 1 1 d .
H8A H 0.1668 0.2800 -0.0237 0.036 Uiso 1 1 calc R
H8B H 0.0097 0.2861 -0.1134 0.036 Uiso 1 1 calc R
C13 C -0.1655(7) 0.3500(8) 0.1009(7) 0.0339(14) Uani 1 1 d .
H13 H -0.2282 0.3126 0.0114 0.041 Uiso 1 1 calc R
C7 C 1.1145(8) 1.0576(7) 0.3439(6) 0.0304(12) Uani 1 1 d .
C2 C 1.2048(7) 1.1122(6) 0.4783(6) 0.0274(12) Uani 1 1 d .
C15 C -0.1506(10) 0.4357(9) 0.3589(8) 0.0472(18) Uani 1 1 d .
H15 H -0.2034 0.4591 0.4442 0.057 Uiso 1 1 calc R
C10 C 0.2619(9) 0.7162(9) -0.0978(8) 0.0459(17) Uani 1 1 d .
H10 H 0.2612 0.8148 -0.0992 0.055 Uiso 1 1 calc R
C5 C 1.3789(9) 1.0537(9) 0.2276(8) 0.0404(17) Uani 1 1 d .
H5 H 1.4361 1.0356 0.1441 0.049 Uiso 1 1 calc R
C3 C 1.3778(8) 1.1362(7) 0.4885(6) 0.0306(13) Uani 1 1 d .
H3 H 1.4364 1.1717 0.5799 0.037 Uiso 1 1 calc R
C14 C -0.2441(9) 0.3807(9) 0.2281(9) 0.0441(17) Uani 1 1 d .
H14 H -0.3594 0.3642 0.2248 0.053 Uiso 1 1 calc R
C1 C 1.1242(7) 1.1420(7) 0.6225(6) 0.0304(13) Uani 1 1 d .
H1A H 1.2107 1.1955 0.7008 0.036 Uiso 1 1 calc R
H1B H 1.0515 1.2076 0.6191 0.036 Uiso 1 1 calc R
C12 C 0.0060(7) 0.3746(6) 0.1059(5) 0.0252(11) Uani 1 1 d .
C6 C 1.1991(8) 1.0259(9) 0.2172(7) 0.0387(16) Uani 1 1 d .
H6 H 1.1394 0.9869 0.1264 0.046 Uiso 1 1 calc R
C16 C 0.0115(10) 0.4561(9) 0.3669(7) 0.0435(17) Uani 1 1 d .
H16 H 0.0705 0.4916 0.4580 0.052 Uiso 1 1 calc R
C4 C 1.4638(8) 1.1080(8) 0.3648(8) 0.0360(14) Uani 1 1 d .
H4 H 1.5792 1.1256 0.3739 0.043 Uiso 1 1 calc R
N14 N 1.0276(7) 1.0026(6) 0.6548(6) 0.0269(11) Uani 1 1 d .
N7 N 0.1881(7) 0.4852(7) -0.0628(6) 0.0289(11) Uani 1 1 d .
N5 N 0.8460(6) 0.9214(6) 0.2157(5) 0.0268(10) Uani 1 1 d .
C17 C 0.7840(8) 0.9248(7) 0.0862(7) 0.0363(15) Uani 1 1 d .
H17 H 0.7889 1.0157 0.0617 0.044 Uiso 1 1 calc R
C21 C 0.7324(9) 0.6865(8) 0.0740(8) 0.0370(15) Uani 1 1 d .
H21 H 0.6967 0.5809 0.0406 0.044 Uiso 1 1 calc R
C25 C 0.2893(8) 0.4445(8) 0.2553(7) 0.0367(15) Uani 1 1 d .
H25A H 0.3099 0.3520 0.2705 0.044 Uiso 1 1 calc R
H25B H 0.3343 0.4587 0.1645 0.044 Uiso 1 1 calc R
C23 C 0.4865(9) 0.7997(8) -0.4852(8) 0.0377(15) Uani 1 1 d .
H23 H 0.5252 0.9050 -0.4511 0.045 Uiso 1 1 calc R
C24 C 0.4047(8) 0.7226(7) -0.6192(7) 0.0352(14) Uani 1 1 d .
H24 H 0.3749 0.7633 -0.6924 0.042 Uiso 1 1 calc R
C22 C 0.9332(8) 1.0436(9) 0.3311(7) 0.0427(18) Uani 1 1 d .
H22A H 0.8873 1.0301 0.4219 0.051 Uiso 1 1 calc R
H22B H 0.9160 1.1377 0.3168 0.051 Uiso 1 1 calc R
C26 C 1.0790(10) 0.8714(10) 0.6459(10) 0.050(2) Uani 1 1 d .
H26 H 1.1791 0.8521 0.6151 0.060 Uiso 1 1 calc R
C27 C 0.1380(9) 0.6122(9) -0.0549(10) 0.0455(18) Uani 1 1 d .
H27 H 0.0359 0.6271 -0.0252 0.055 Uiso 1 1 calc R
N6 N 0.3781(7) 0.5782(7) -0.6208(6) 0.0385(13) Uani 1 1 d .
C29 C 0.8828(7) 0.9807(6) -0.3004(6) 0.0292(12) Uani 1 1 d .
H29 H 0.8210 1.0524 -0.2871 0.035 Uiso 1 1 calc R
C30 C 0.9530(9) 0.7791(8) -0.3087(8) 0.0416(17) Uani 1 1 d .
H30 H 0.9528 0.6818 -0.3021 0.050 Uiso 1 1 calc R
C32 C 0.4352(7) 0.5615(7) -0.4948(5) 0.0299(13) Uani 1 1 d .
H32 H 0.4289 0.4698 -0.4713 0.036 Uiso 1 1 calc R
C31 C 0.8086(9) 0.7632(9) 0.2053(8) 0.0488(19) Uani 1 1 d .
H31 H 0.8332 0.7198 0.2783 0.059 Uiso 1 1 calc R
N9 N 0.7352(7) 0.3925(6) 0.7040(6) 0.0332(12) Uani 1 1 d .
N12 N 0.4848(7) 0.0946(8) 0.8811(6) 0.0391(14) Uani 1 1 d .
N11 N 0.5544(10) 0.0035(8) 0.8559(9) 0.0552(18) Uani 1 1 d .
N8 N 0.6603(9) 0.4835(8) 0.7284(8) 0.0487(16) Uani 1 1 d .
N13 N 0.4188(11) 0.1941(10) 0.9134(11) 0.074(2) Uani 1 1 d .
N10 N 0.8115(12) 0.3030(12) 0.6748(11) 0.085(3) 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'
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'
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
N4 Cu1 N2 90.8(2) . .
N4 Cu1 N1 89.4(2) . .
N2 Cu1 N1 179.7(3) . .
N4 Cu1 N3 179.7(3) . .
N2 Cu1 N3 89.4(2) . .
N1 Cu1 N3 90.3(2) . .
C30 N2 C29 103.0(5) . .
C30 N2 Cu1 126.4(4) . .
C29 N2 Cu1 130.6(4) . .
N1 C19 N7 109.8(5) . .
N1 C19 H19 125.1 . .
N7 C19 H19 125.1 . .
C19 N1 C10 108.4(6) . .
C19 N1 Cu1 126.3(4) . .
C10 N1 Cu1 125.2(5) . .
C17 N4 C21 103.3(6) . .
C17 N4 Cu1 128.1(5) . .
C21 N4 Cu1 128.6(5) . .
C32 N3 C23 108.0(5) . .
C32 N3 Cu1 124.9(4) . .
C23 N3 Cu1 127.0(5) . .
C16 C11 C12 118.2(6) . .
C16 C11 C25 121.0(6) . .
C12 C11 C25 120.8(5) . .
N7 C8 C12 110.9(5) . .
N7 C8 H8A 109.4 . .
C12 C8 H8A 109.4 . .
N7 C8 H8B 109.5 . .
C12 C8 H8B 109.5 . .
H8A C8 H8B 108.0 . .
C14 C13 C12 120.3(6) . .
C14 C13 H13 119.8 . .
C12 C13 H13 119.9 . .
C2 C7 C6 119.1(6) . .
C2 C7 C22 121.0(5) . .
C6 C7 C22 119.7(5) . .
C7 C2 C3 120.6(5) . .
C7 C2 C1 123.2(5) . .
C3 C2 C1 116.1(5) . .
C16 C15 C14 121.6(7) . .
C16 C15 H15 119.2 . .
C14 C15 H15 119.3 . .
C27 C10 N1 106.6(7) . .
C27 C10 H10 126.7 . .
N1 C10 H10 126.6 . .
C4 C5 C6 118.5(6) . .
C4 C5 H5 120.7 . .
C6 C5 H5 120.8 . .
C4 C3 C2 121.1(6) . .
C4 C3 H3 119.5 . .
C2 C3 H3 119.4 . .
C15 C14 C13 119.3(7) . .
C15 C14 H14 120.2 . .
C13 C14 H14 120.5 . .
N14 C1 C2 112.9(5) . .
N14 C1 H1A 109.0 . .
C2 C1 H1A 109.0 . .
N14 C1 H1B 109.1 . .
C2 C1 H1B 109.0 . .
H1A C1 H1B 107.8 . .
C13 C12 C11 118.7(6) . .
C13 C12 C8 120.4(5) . .
C11 C12 C8 120.8(5) . .
C7 C6 C5 120.2(6) . .
C7 C6 H6 119.8 . .
C5 C6 H6 119.9 . .
C15 C16 C11 121.8(7) . .
C15 C16 H16 119.0 . .
C11 C16 H16 119.1 . .
C3 C4 C5 120.4(6) . .
C3 C4 H4 119.6 . .
C5 C4 H4 120.0 . .
C29 N14 C26 107.4(6) 1_556 .
C29 N14 C1 126.2(6) 1_556 .
C26 N14 C1 126.4(6) . .
C27 N7 C19 106.2(6) . .
C27 N7 C8 127.4(5) . .
C19 N7 C8 126.2(6) . .
C17 N5 C22 128.9(6) . .
C17 N5 C31 102.6(5) . .
C22 N5 C31 128.4(5) . .
N4 C17 N5 115.5(6) . .
N4 C17 H17 122.2 . .
N5 C17 H17 122.2 . .
C31 C21 N4 109.6(6) . .
C31 C21 H21 125.3 . .
N4 C21 H21 125.1 . .
N6 C25 C11 112.0(5) 1_556 .
N6 C25 H25A 109.1 1_556 .
C11 C25 H25A 109.2 . .
N6 C25 H25B 109.3 1_556 .
C11 C25 H25B 109.2 . .
H25A C25 H25B 107.9 . .
N3 C23 C24 109.0(6) . .
N3 C23 H23 125.6 . .
C24 C23 H23 125.4 . .
N6 C24 C23 104.3(5) . .
N6 C24 H24 127.9 . .
C23 C24 H24 127.9 . .
N5 C22 C7 113.3(5) . .
N5 C22 H22A 108.8 . .
C7 C22 H22A 108.9 . .
N5 C22 H22B 109.0 . .
C7 C22 H22B 108.9 . .
H22A C22 H22B 107.7 . .
C30 C26 N14 104.5(6) 1_556 .
C30 C26 H26 127.8 1_556 .
N14 C26 H26 127.6 . .
N7 C27 C10 109.0(6) . .
N7 C27 H27 125.6 . .
C10 C27 H27 125.4 . .
C24 N6 C32 111.6(5) . .
C24 N6 C25 125.6(5) . 1_554
C32 N6 C25 122.8(6) . 1_554
N14 C29 N2 113.0(5) 1_554 .
N14 C29 H29 123.5 1_554 .
N2 C29 H29 123.5 . .
C26 C30 N2 112.1(6) 1_554 .
C26 C30 H30 123.9 1_554 .
N2 C30 H30 124.0 . .
N3 C32 N6 107.1(5) . .
N3 C32 H32 126.5 . .
N6 C32 H32 126.4 . .
C21 C31 N5 108.9(6) . .
C21 C31 H31 125.5 . .
N5 C31 H31 125.5 . .
N10 N9 N8 177.5(9) . .
N11 N12 N13 176.3(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N4 1.986(6) .
Cu1 N2 2.002(5) .
Cu1 N1 2.021(5) .
Cu1 N3 2.029(6) .
N2 C30 1.332(9) .
N2 C29 1.352(8) .
C19 N1 1.290(9) .
C19 N7 1.409(8) .
C19 H19 0.9300 .
N1 C10 1.399(9) .
N4 C17 1.336(8) .
N4 C21 1.395(8) .
N3 C32 1.309(8) .
N3 C23 1.344(9) .
C11 C16 1.389(9) .
C11 C12 1.409(8) .
C11 C25 1.558(8) .
C8 N7 1.474(8) .
C8 C12 1.506(8) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C13 C14 1.382(10) .
C13 C12 1.383(8) .
C13 H13 0.9300 .
C7 C2 1.383(9) .
C7 C6 1.406(8) .
C7 C22 1.479(9) .
C2 C3 1.396(9) .
C2 C1 1.525(8) .
C15 C16 1.310(11) .
C15 C14 1.367(12) .
C15 H15 0.9300 .
C10 C27 1.370(10) .
C10 H10 0.9300 .
C5 C4 1.386(11) .
C5 C6 1.448(9) .
C5 H5 0.9300 .
C3 C4 1.386(9) .
C3 H3 0.9300 .
C14 H14 0.9300 .
C1 N14 1.458(8) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C6 H6 0.9300 .
C16 H16 0.9300 .
C4 H4 0.9300 .
N14 C29 1.265(8) 1_556
N14 C26 1.386(10) .
N7 C27 1.343(10) .
N5 C17 1.338(8) .
N5 C22 1.408(8) .
N5 C31 1.416(9) .
C17 H17 0.9300 .
C21 C31 1.334(10) .
C21 H21 0.9300 .
C25 N6 1.511(8) 1_556
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C23 C24 1.371(9) .
C23 H23 0.9300 .
C24 N6 1.314(9) .
C24 H24 0.9300 .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C26 C30 1.330(10) 1_556
C26 H26 0.9300 .
C27 H27 0.9300 .
N6 C32 1.341(7) .
N6 C25 1.511(8) 1_554
C29 N14 1.265(8) 1_554
C29 H29 0.9300 .
C30 C26 1.330(10) 1_554
C30 H30 0.9300 .
C32 H32 0.9300 .
C31 H31 0.9300 .
N9 N10 1.158(10) .
N9 N8 1.159(9) .
N12 N11 1.129(10) .
N12 N13 1.177(10) .
