#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:27:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180506 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/75/7217504.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_7217504
loop_
_publ_author_name
'Yuan, Wei-Guan'
'Xiong, Fang'
'Zhang, Hong-Ling'
'Tang, Wei'
'Zhang, Shu-Fang'
'He, Zhan'
'Jing, Lin-Hai'
'Qin, Da-Bin'
_publ_section_title
;
 Syntheses, structures and luminescent properties of six divalent metal
 terephthalate coordination polymers based on three new flexible
 bis(imidazole) ligands
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              7701
_journal_paper_doi               10.1039/C4CE00635F
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C42 H46 Co N6 O10'
_chemical_formula_weight         853.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 126.80(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.937(8)
_cell_length_b                   11.150(7)
_cell_length_c                   17.445(8)
_cell_measurement_reflns_used    2015
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.15
_cell_measurement_theta_min      2.43
_cell_volume                     2015(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0588
_diffrn_reflns_av_sigmaI/netI    0.0803
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10677
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_T_max  0.9298
_exptl_absorpt_correction_T_min  0.9165
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             894
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3922
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0694
_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)+(0.0010P)²+4.8000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1213
_reflns_number_gt                2533
_reflns_number_total             3922
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7216382
_cod_data_source_file            c4ce00635f2.cif
_cod_data_source_block           CCDC
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               7217504
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.0000 1.0000 1.0000 0.0335(2) Uani 1 2 d S
O1 O 0.2344(3) 0.5960(2) 0.8656(2) 0.0571(9) Uani 1 1 d .
O2 O 0.0292(3) 1.1788(2) 0.9801(2) 0.0420(7) Uani 1 1 d .
O3 O -0.1674(3) 1.2345(2) 0.8567(2) 0.0546(8) Uani 1 1 d .
O1W O 0.1944(3) 0.9939(3) 1.1199(2) 0.0493(8) Uani 1 1 d .
H1WA H 0.2090 0.9303 1.1483 0.074 Uiso 1 1 d R
N1 N 0.0553(3) 0.9283(3) 0.9164(2) 0.0377(8) Uani 1 1 d .
N2 N 0.0611(3) 0.7976(3) 0.8235(2) 0.0357(8) Uani 1 1 d .
C1 C 0.0039(4) 0.8326(3) 0.8635(3) 0.0387(10) Uani 1 1 d .
H1 H -0.0657 0.7923 0.8543 0.046 Uiso 1 1 calc R
C2 C 0.1538(4) 0.9592(3) 0.9113(3) 0.0341(9) Uani 1 1 d .
C3 C 0.2410(4) 1.0528(3) 0.9536(3) 0.0451(11) Uani 1 1 d .
H3 H 0.2394 1.1077 0.9930 0.054 Uiso 1 1 calc R
C4 C 0.3293(5) 1.0615(4) 0.9354(3) 0.0552(12) Uani 1 1 d .
H4 H 0.3890 1.1237 0.9630 0.066 Uiso 1 1 calc R
C5 C 0.3326(5) 0.9800(4) 0.8768(4) 0.0589(13) Uani 1 1 d .
H5 H 0.3950 0.9887 0.8665 0.071 Uiso 1 1 calc R
C6 C 0.2468(4) 0.8874(4) 0.8337(3) 0.0467(11) Uani 1 1 d .
H6 H 0.2479 0.8336 0.7935 0.056 Uiso 1 1 calc R
C7 C 0.1589(4) 0.8782(3) 0.8531(3) 0.0344(9) Uani 1 1 d .
C8 C 0.0306(4) 0.6878(3) 0.7684(3) 0.0470(11) Uani 1 1 d .
H8A H 0.0502 0.6991 0.7232 0.056 Uiso 1 1 calc R
H8B H -0.0611 0.6716 0.7322 0.056 Uiso 1 1 calc R
C9 C 0.1047(4) 0.5822(3) 0.8308(3) 0.0503(12) Uani 1 1 d .
H9A H 0.0990 0.5785 0.8837 0.060 Uiso 1 1 calc R
H9B H 0.0695 0.5085 0.7942 0.060 Uiso 1 1 calc R
C10 C 0.3233(5) 0.5178(4) 0.9335(4) 0.0539(12) Uani 1 1 d .
C11 C 0.4502(4) 0.5368(3) 0.9632(4) 0.0525(13) Uani 1 1 d .
C12 C 0.4806(5) 0.6258(4) 0.9227(4) 0.0660(15) Uani 1 1 d .
H12 H 0.4157 0.6735 0.8733 0.079 Uiso 1 1 calc R
C13 C 0.6041(5) 0.6420(4) 0.9557(4) 0.0735(17) Uani 1 1 d .
H13 H 0.6230 0.7025 0.9292 0.088 Uiso 1 1 calc R
C14 C 0.2957(5) 0.4287(4) 0.9720(4) 0.0654(15) Uani 1 1 d .
H14 H 0.2112 0.4153 0.9503 0.078 Uiso 1 1 calc R
C15 C 0.0903(4) 1.4114(3) 1.0505(3) 0.0403(10) Uani 1 1 d .
H15 H 0.1518 1.3517 1.0852 0.048 Uiso 1 1 calc R
C16 C -0.0259(4) 1.3830(3) 0.9662(3) 0.0350(10) Uani 1 1 d .
C17 C -0.1172(4) 1.4724(3) 0.9155(3) 0.0415(10) Uani 1 1 d .
H17 H -0.1967 1.4541 0.8584 0.050 Uiso 1 1 calc R
C18 C -0.0578(5) 1.2550(3) 0.9307(3) 0.0375(10) Uani 1 1 d .
O4 O 0.7053(5) 0.8202(5) 0.7563(5) 0.152(2) Uani 1 1 d .
N3 N 0.4948(5) 0.7852(4) 0.6729(3) 0.0737(13) Uani 1 1 d .
C19 C 0.3830(6) 0.7321(6) 0.5873(5) 0.102(2) Uani 1 1 d .
H19A H 0.4029 0.7125 0.5438 0.154 Uiso 1 1 calc R
H19B H 0.3125 0.7880 0.5573 0.154 Uiso 1 1 calc R
H19C H 0.3592 0.6605 0.6038 0.154 Uiso 1 1 calc R
C20 C 0.4891(9) 0.8638(8) 0.7398(7) 0.170(4) Uani 1 1 d .
H20A H 0.5751 0.8789 0.7962 0.254 Uiso 1 1 calc R
H20B H 0.4401 0.8245 0.7574 0.254 Uiso 1 1 calc R
H20C H 0.4485 0.9385 0.7088 0.254 Uiso 1 1 calc R
C21 C 0.6060(8) 0.7822(6) 0.6896(5) 0.109(3) Uani 1 1 d .
H21 H 0.6085 0.7453 0.6429 0.130 Uiso 1 1 calc R
H1WB H 0.216(7) 1.034(6) 1.160(5) 0.13(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'
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'
Co Co 0.3494 0.9721 '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 Co1 O2 180.00 3_577 .
O2 Co1 O1W 88.19(12) 3_577 3_577
O2 Co1 O1W 91.81(12) . 3_577
O2 Co1 O1W 91.81(12) 3_577 .
O2 Co1 O1W 88.19(12) . .
O1W Co1 O1W 180.00 3_577 .
O2 Co1 N1 94.37(11) 3_577 3_577
O2 Co1 N1 85.63(11) . 3_577
O1W Co1 N1 88.63(14) 3_577 3_577
O1W Co1 N1 91.37(14) . 3_577
O2 Co1 N1 85.63(11) 3_577 .
O2 Co1 N1 94.37(11) . .
O1W Co1 N1 91.37(14) 3_577 .
O1W Co1 N1 88.63(14) . .
N1 Co1 N1 180.00 3_577 .
C10 O1 C9 118.1(3) . .
C18 O2 Co1 125.6(3) . .
Co1 O1W H1WA 109.6 . .
Co1 O1W H1WB 118(6) . .
H1WA O1W H1WB 97.7 . .
C1 N1 C2 105.0(3) . .
C1 N1 Co1 123.7(3) . .
C2 N1 Co1 131.0(3) . .
C1 N2 C7 106.5(3) . .
C1 N2 C8 124.8(3) . .
C7 N2 C8 128.4(3) . .
N1 C1 N2 113.6(3) . .
N1 C1 H1 123.2 . .
N2 C1 H1 123.2 . .
N1 C2 C3 130.3(4) . .
N1 C2 C7 109.6(3) . .
C3 C2 C7 120.0(4) . .
C4 C3 C2 117.5(4) . .
C4 C3 H3 121.3 . .
C2 C3 H3 121.3 . .
C3 C4 C5 121.8(4) . .
C3 C4 H4 119.1 . .
C5 C4 H4 119.1 . .
C6 C5 C4 121.7(4) . .
C6 C5 H5 119.1 . .
C4 C5 H5 119.1 . .
C5 C6 C7 116.3(4) . .
C5 C6 H6 121.8 . .
C7 C6 H6 121.8 . .
C6 C7 N2 132.0(4) . .
C6 C7 C2 122.7(4) . .
N2 C7 C2 105.3(3) . .
N2 C8 C9 112.3(4) . .
N2 C8 H8A 109.1 . .
C9 C8 H8A 109.1 . .
N2 C8 H8B 109.1 . .
C9 C8 H8B 109.1 . .
H8A C8 H8B 107.9 . .
O1 C9 C8 107.8(3) . .
O1 C9 H9A 110.1 . .
C8 C9 H9A 110.1 . .
O1 C9 H9B 110.1 . .
C8 C9 H9B 110.1 . .
H9A C9 H9B 108.5 . .
C14 C10 O1 124.2(4) . .
C14 C10 C11 121.3(4) . .
O1 C10 C11 114.4(4) . .
C12 C11 C10 122.5(4) . .
C12 C11 C11 119.3(5) . 3_667
C10 C11 C11 118.2(5) . 3_667
C13 C12 C11 119.9(5) . .
C13 C12 H12 120.1 . .
C11 C12 H12 120.1 . .
C12 C13 C14 122.3(5) . 3_667
C12 C13 H13 118.8 . .
C14 C13 H13 118.8 3_667 .
C10 C14 C13 118.9(5) . 3_667
C10 C14 H14 120.5 . .
C13 C14 H14 120.5 3_667 .
C16 C15 C17 120.7(4) . 3_587
C16 C15 H15 119.7 . .
C17 C15 H15 119.7 3_587 .
C15 C16 C17 119.2(3) . .
C15 C16 C18 120.8(4) . .
C17 C16 C18 119.9(4) . .
C15 C17 C16 120.2(4) 3_587 .
C15 C17 H17 119.9 3_587 .
C16 C17 H17 119.9 . .
O3 C18 O2 126.0(4) . .
O3 C18 C16 117.5(4) . .
O2 C18 C16 116.5(4) . .
C21 N3 C19 121.0(5) . .
C21 N3 C20 114.2(6) . .
C19 N3 C20 124.0(6) . .
N3 C19 H19A 109.5 . .
N3 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
N3 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
N3 C20 H20A 109.5 . .
N3 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
N3 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O4 C21 N3 128.5(7) . .
O4 C21 H21 115.7 . .
N3 C21 H21 115.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 2.097(3) 3_577
Co1 O2 2.097(3) .
Co1 O1W 2.098(4) 3_577
Co1 O1W 2.098(4) .
Co1 N1 2.128(3) 3_577
Co1 N1 2.128(3) .
O1 C10 1.362(5) .
O1 C9 1.409(5) .
O2 C18 1.252(5) .
O3 C18 1.239(5) .
O1W H1WA 0.8201 .
O1W H1WB 0.74(6) .
N1 C1 1.303(5) .
N1 C2 1.374(5) .
N2 C1 1.343(4) .
N2 C7 1.375(5) .
N2 C8 1.458(5) .
C1 H1 0.9300 .
C2 C3 1.382(5) .
C2 C7 1.389(5) .
C3 C4 1.358(6) .
C3 H3 0.9300 .
C4 C5 1.389(6) .
C4 H4 0.9300 .
C5 C6 1.365(6) .
C5 H5 0.9300 .
C6 C7 1.371(5) .
C6 H6 0.9300 .
C8 C9 1.497(6) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C14 1.361(6) .
C10 C11 1.411(6) .
C11 C12 1.404(6) .
C11 C11 1.414(9) 3_667
C12 C13 1.347(6) .
C12 H12 0.9300 .
C13 C14 1.390(7) 3_667
C13 H13 0.9300 .
C14 C13 1.390(7) 3_667
C14 H14 0.9300 .
C15 C16 1.369(6) .
C15 C17 1.380(5) 3_587
C15 H15 0.9300 .
C16 C17 1.385(5) .
C16 C18 1.512(5) .
C17 C15 1.380(5) 3_587
C17 H17 0.9300 .
O4 C21 1.180(7) .
N3 C21 1.285(8) .
N3 C19 1.444(7) .
N3 C20 1.497(9) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 H21 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
O1W H1WA O3 0.82 1.90 2.635(4) 148.4 3_577
O1W H1WB O4 0.74(6) 2.00(6) 2.700(6) 158(7) 3_677
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
O2 Co1 O2 C18 -60(100) 3_577 .
O1W Co1 O2 C18 18.0(3) 3_577 .
O1W Co1 O2 C18 -162.0(3) . .
N1 Co1 O2 C18 -70.5(3) 3_577 .
N1 Co1 O2 C18 109.5(3) . .
O2 Co1 N1 C1 34.3(3) 3_577 .
O2 Co1 N1 C1 -145.7(3) . .
O1W Co1 N1 C1 -53.8(3) 3_577 .
O1W Co1 N1 C1 126.2(3) . .
N1 Co1 N1 C1 38(100) 3_577 .
O2 Co1 N1 C2 -138.7(3) 3_577 .
O2 Co1 N1 C2 41.3(3) . .
O1W Co1 N1 C2 133.2(3) 3_577 .
O1W Co1 N1 C2 -46.8(3) . .
N1 Co1 N1 C2 -135(100) 3_577 .
C2 N1 C1 N2 0.0(5) . .
Co1 N1 C1 N2 -174.5(2) . .
C7 N2 C1 N1 0.0(5) . .
C8 N2 C1 N1 174.1(4) . .
C1 N1 C2 C3 -179.7(4) . .
Co1 N1 C2 C3 -5.7(6) . .
C1 N1 C2 C7 0.0(4) . .
Co1 N1 C2 C7 174.0(3) . .
N1 C2 C3 C4 -180.0 . .
C7 C2 C3 C4 0.3(6) . .
C2 C3 C4 C5 0.0(7) . .
C3 C4 C5 C6 0.5(8) . .
C4 C5 C6 C7 -1.2(7) . .
C5 C6 C7 N2 -179.6(4) . .
C5 C6 C7 C2 1.5(6) . .
C1 N2 C7 C6 -179.0(4) . .
C8 N2 C7 C6 7.1(7) . .
C1 N2 C7 C2 0.1(4) . .
C8 N2 C7 C2 -173.8(4) . .
N1 C2 C7 C6 179.1(4) . .
C3 C2 C7 C6 -1.1(6) . .
N1 C2 C7 N2 -0.1(4) . .
C3 C2 C7 N2 179.7(4) . .
C1 N2 C8 C9 -86.0(5) . .
C7 N2 C8 C9 86.9(5) . .
C10 O1 C9 C8 172.1(4) . .
N2 C8 C9 O1 -71.9(4) . .
C9 O1 C10 C14 -1.8(7) . .
C9 O1 C10 C11 179.0(4) . .
C14 C10 C11 C12 178.2(5) . .
O1 C10 C11 C12 -2.6(7) . .
C14 C10 C11 C11 -2.2(8) . 3_667
O1 C10 C11 C11 177.0(5) . 3_667
C10 C11 C12 C13 178.2(5) . .
C11 C11 C12 C13 -1.4(9) 3_667 .
C11 C12 C13 C14 1.5(9) . 3_667
O1 C10 C14 C13 -176.9(5) . 3_667
C11 C10 C14 C13 2.2(8) . 3_667
C17 C15 C16 C17 -0.5(6) 3_587 .
C17 C15 C16 C18 -177.5(3) 3_587 .
C15 C16 C17 C15 0.5(6) . 3_587
C18 C16 C17 C15 177.6(3) . 3_587
Co1 O2 C18 O3 -33.0(5) . .
Co1 O2 C18 C16 145.9(3) . .
C15 C16 C18 O3 176.1(4) . .
C17 C16 C18 O3 -1.0(5) . .
C15 C16 C18 O2 -2.9(5) . .
C17 C16 C18 O2 -180.0 . .
C19 N3 C21 O4 -179.0(8) . .
C20 N3 C21 O4 10.4(12) . .
