#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/49/7054933.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_7054933
loop_
_publ_author_name
'Li, Xiaoju'
'Sun, Xiaofei'
'Li, Xinxiong'
'Xu, Xiahong'
_publ_section_title
;
 Syntheses and characterizations of six Co(ii) and Mn(ii) coordination
 polymers based on amino-substituted 5-aminoisophthalate and flexible
 bis(imidazolyl) ligands
;
_journal_issue                   9
_journal_name_full               'New J. Chem.'
_journal_page_first              6844
_journal_paper_doi               10.1039/C5NJ00706B
_journal_volume                  39
_journal_year                    2015
_chemical_formula_sum            'C15 H14 Co N3 O5'
_chemical_formula_weight         375.22
_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
_audit_update_record
;
2014-12-02 deposited with the CCDC.
2015-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                109.11(3)
_cell_angle_beta                 103.70(2)
_cell_angle_gamma                100.43(3)
_cell_formula_units_Z            2
_cell_length_a                   6.630(4)
_cell_length_b                   10.167(5)
_cell_length_c                   12.475(7)
_cell_measurement_temperature    293(2)
_cell_volume                     740.7(7)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'rigaku MM007 CCD'
_diffrn_measurement_method       'phi and omega 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  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5814
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    1.191
_exptl_absorpt_correction_T_max  0.8702
_exptl_absorpt_correction_T_min  0.5449
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3361
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0441P)²+0.0537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0878
_reflns_number_gt                2815
_reflns_number_total             3361
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj00706b2.cif
_cod_data_source_block           285
_cod_depositor_comments
'Adding full bibliography for 7054932--7054937.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7054933
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
Co1 Co 0.53487(5) 0.64204(3) 0.83564(3) 0.01960(11) Uani 1 1 d .
O1 O 0.8166(2) 0.54523(17) 0.82083(14) 0.0231(3) Uani 1 1 d .
O2 O 0.5247(2) 0.43704(17) 0.84727(14) 0.0230(3) Uani 1 1 d .
O3 O 0.3978(3) -0.0550(2) 0.84079(18) 0.0373(4) Uani 1 1 d .
O4 O 0.6563(3) -0.16803(17) 0.82418(15) 0.0269(4) Uani 1 1 d .
N1 N 0.3693(3) 0.5337(2) 0.65275(16) 0.0246(4) Uani 1 1 d .
N2 N 0.1795(3) 0.3556(2) 0.47924(17) 0.0265(4) Uani 1 1 d .
N3 N 1.3287(3) 0.2574(2) 0.96818(15) 0.0201(4) Uani 1 1 d .
H3A H 1.4003 0.3142 0.9390 0.024 Uiso 1 1 calc R
H3B H 1.3598 0.1720 0.9441 0.024 Uiso 1 1 calc R
C1 C 0.7106(3) 0.4399(2) 0.83515(18) 0.0181(4) Uani 1 1 d .
C2 C 0.7997(4) 0.3168(2) 0.84356(18) 0.0182(4) Uani 1 1 d .
C3 C 0.6580(3) 0.1851(2) 0.82202(18) 0.0190(4) Uani 1 1 d .
H3 H 0.5097 0.1697 0.7910 0.023 Uiso 1 1 calc R
C4 C 0.7361(3) 0.0768(2) 0.84637(18) 0.0184(4) Uani 1 1 d .
C5 C 0.5819(4) -0.0587(2) 0.83578(19) 0.0209(5) Uani 1 1 d .
C6 C 0.9589(4) 0.0999(2) 0.89071(18) 0.0197(4) Uani 1 1 d .
H6 H 1.0121 0.0272 0.9063 0.024 Uiso 1 1 calc R
C7 C 1.1017(3) 0.2304(2) 0.91170(18) 0.0174(4) Uani 1 1 d .
C8 C 1.0232(4) 0.3395(2) 0.88729(18) 0.0203(5) Uani 1 1 d .
H8 H 1.1186 0.4264 0.9000 0.024 Uiso 1 1 calc R
C9 C 0.2753(4) 0.3933(3) 0.5974(2) 0.0273(5) Uani 1 1 d .
H9 H 0.2750 0.3280 0.6350 0.033 Uiso 1 1 calc R
C10 C 0.3325(4) 0.5887(3) 0.5650(2) 0.0280(5) Uani 1 1 d .
H10 H 0.3803 0.6859 0.5771 0.034 Uiso 1 1 calc R
C11 C 0.2156(4) 0.4793(3) 0.4577(2) 0.0301(6) Uani 1 1 d .
H11 H 0.1696 0.4874 0.3842 0.036 Uiso 1 1 calc R
C12 C 0.0629(5) 0.2087(3) 0.3883(2) 0.0370(6) Uani 1 1 d .
H12A H 0.1448 0.1800 0.3341 0.044 Uiso 1 1 calc R
H12B H -0.0763 0.2099 0.3420 0.044 Uiso 1 1 calc R
C13 C 0.0282(4) 0.0991(3) 0.4443(2) 0.0314(6) Uani 1 1 d .
C14 C 0.1613(5) 0.0104(4) 0.4497(3) 0.0481(8) Uani 1 1 d .
H14 H 0.2706 0.0152 0.4150 0.058 Uiso 1 1 calc R
C15 C -0.1359(5) 0.0850(4) 0.4946(3) 0.0495(8) Uani 1 1 d .
H15 H -0.2311 0.1415 0.4906 0.059 Uiso 1 1 calc R
O1W O 0.2549(3) 0.6973(2) 0.87250(17) 0.0303(4) Uani 1 1 d D
H1W1 H 0.260(5) 0.775(2) 0.864(3) 0.046(9) Uiso 1 1 d D
H1W2 H 0.127(3) 0.653(3) 0.855(2) 0.044(9) Uiso 1 1 d 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
O4 Co1 N1 94.80(8) 1_565 .
O4 Co1 O2 158.51(7) 1_565 .
N1 Co1 O2 88.60(8) . .
O4 Co1 O1W 94.29(8) 1_565 .
N1 Co1 O1W 92.40(8) . .
O2 Co1 O1W 106.78(7) . .
O4 Co1 N3 90.62(8) 1_565 2_767
N1 Co1 N3 172.57(7) . 2_767
O2 Co1 N3 88.20(7) . 2_767
O1W Co1 N3 82.12(8) . 2_767
O4 Co1 O1 98.89(7) 1_565 .
N1 Co1 O1 92.51(7) . .
O2 Co1 O1 59.71(6) . .
O1W Co1 O1 165.49(7) . .
N3 Co1 O1 91.66(7) 2_767 .
C1 O1 Co1 86.57(13) . .
C1 O2 Co1 93.18(13) . .
C5 O4 Co1 130.04(16) . 1_545
C9 N1 C10 105.27(19) . .
C9 N1 Co1 125.46(16) . .
C10 N1 Co1 129.27(17) . .
C9 N2 C11 107.1(2) . .
C9 N2 C12 127.3(2) . .
C11 N2 C12 125.6(2) . .
C7 N3 Co1 119.73(13) . 2_767
O1 C1 O2 120.5(2) . .
O1 C1 C2 122.0(2) . .
O2 C1 C2 117.41(19) . .
C3 C2 C8 120.0(2) . .
C3 C2 C1 119.2(2) . .
C8 C2 C1 120.27(19) . .
C4 C3 C2 120.5(2) . .
C3 C4 C6 119.4(2) . .
C3 C4 C5 120.3(2) . .
C6 C4 C5 120.13(19) . .
O3 C5 O4 125.7(2) . .
O3 C5 C4 118.6(2) . .
O4 C5 C4 115.6(2) . .
C7 C6 C4 120.5(2) . .
C6 C7 C8 120.1(2) . .
C6 C7 N3 119.65(19) . .
C8 C7 N3 120.0(2) . .
C7 C8 C2 119.4(2) . .
N1 C9 N2 111.7(2) . .
C11 C10 N1 109.6(2) . .
C10 C11 N2 106.3(2) . .
N2 C12 C13 111.8(2) . .
C14 C13 C15 117.1(3) . .
C14 C13 C12 121.2(3) . .
C15 C13 C12 121.6(3) . .
C15 C14 C13 121.3(3) 2_556 .
C14 C15 C13 121.5(3) 2_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O4 2.0173(18) 1_565
Co1 N1 2.087(2) .
Co1 O2 2.1264(18) .
Co1 O1W 2.141(2) .
Co1 N3 2.198(2) 2_767
Co1 O1 2.2804(19) .
O1 C1 1.259(3) .
O2 C1 1.273(3) .
O3 C5 1.244(3) .
O4 C5 1.275(3) .
O4 Co1 2.0173(18) 1_545
N1 C9 1.316(3) .
N1 C10 1.377(3) .
N2 C9 1.350(3) .
N2 C11 1.361(3) .
N2 C12 1.474(3) .
N3 C7 1.435(3) .
N3 Co1 2.198(2) 2_767
C1 C2 1.500(3) .
C2 C3 1.392(3) .
C2 C8 1.399(3) .
C3 C4 1.387(3) .
C4 C6 1.395(3) .
C4 C5 1.506(3) .
C6 C7 1.388(3) .
C7 C8 1.396(3) .
C10 C11 1.361(4) .
C12 C13 1.509(4) .
C13 C14 1.377(4) .
C13 C15 1.387(4) .
C14 C15 1.375(4) 2_556
C15 C14 1.375(4) 2_556
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 H1W1 O3 0.823(18) 1.95(2) 2.713(3) 154(3) 1_565
O1W H1W2 O1 0.825(18) 2.020(18) 2.844(3) 177(3) 1_455
