#------------------------------------------------------------------------------
#$Date: 2019-11-23 11:10:22 +0100 (Sat 23 de Nov de 2019) $
#$Revision: 233230 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/56/7235693.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_7235693
loop_
_publ_author_name
'Xu, Bo'
'Sun, Yi-Qiang'
'Li, Jie'
'Li, Cun-Cheng'
_publ_section_title
;
 Structural and functional studies on coordination polymers based on
 5-tert-butylisophthalic acid and N,N′-bis-(4-pyridylmethyl)
 piperazine
;
_journal_issue                   49
_journal_name_full               'RSC Advances'
_journal_page_first              25588
_journal_paper_doi               10.1039/c4ra03569k
_journal_volume                  4
_journal_year                    2014
_chemical_formula_sum            'C28 H32 Co N4 O5'
_chemical_formula_weight         563.51
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                91.254(12)
_cell_angle_beta                 98.01(3)
_cell_angle_gamma                106.54(3)
_cell_formula_units_Z            2
_cell_length_a                   10.192(4)
_cell_length_b                   12.0704(19)
_cell_length_c                   12.0780(15)
_cell_measurement_temperature    298(2)
_cell_volume                     1407.5(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13760
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_T_max  0.8486
_exptl_absorpt_correction_T_min  0.8283
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             590
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         5599
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0453
_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)+(0.0567P)²+0.8480P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1231
_reflns_number_gt                4714
_reflns_number_total             5599
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra03569k2.cif
_cod_data_source_block           f:\keyan\new\x-rayc~1\cotb1\01
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1407.5(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7235693
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 0.40010(3) 0.11822(3) 0.05392(3) 0.02359(12) Uani 1 1 d .
O1 O 0.36249(17) 0.27101(16) 0.15393(16) 0.0338(4) Uani 1 1 d .
O3 O -0.32254(18) 0.03161(16) 0.05258(17) 0.0373(5) Uani 1 1 d .
O2 O 0.19425(18) 0.10269(16) 0.07186(17) 0.0374(5) Uani 1 1 d .
O4 O -0.38165(17) 0.19028(15) 0.07065(17) 0.0354(4) Uani 1 1 d .
N1 N 0.4598(2) 0.0508(2) 0.21431(19) 0.0327(5) Uani 1 1 d .
N4 N 0.4567(3) 0.4870(2) -0.39481(19) 0.0370(5) Uani 1 1 d .
N2 N 0.3827(2) 0.22655(18) -0.08160(18) 0.0296(5) Uani 1 1 d .
C3 C -0.0279(2) 0.1745(2) 0.1056(2) 0.0263(5) Uani 1 1 d .
H009 H -0.0446 0.0984 0.0779 0.032 Uiso 1 1 calc R
C2 C 0.1161(2) 0.2496(2) 0.1397(2) 0.0255(5) Uani 1 1 d .
N3 N 0.8471(2) -0.0312(2) 0.4851(2) 0.0412(6) Uani 1 1 d .
C4 C -0.1349(2) 0.2180(2) 0.1154(2) 0.0264(5) Uani 1 1 d .
C1 C 0.2319(2) 0.2054(2) 0.1220(2) 0.0262(5) Uani 1 1 d .
C6 C -0.0967(3) 0.3352(2) 0.1578(2) 0.0315(6) Uani 1 1 d .
H014 H -0.1686 0.3666 0.1654 0.038 Uiso 1 1 calc R
C5 C -0.2915(2) 0.1402(2) 0.0765(2) 0.0248(5) Uani 1 1 d .
C14 C 0.5404(3) -0.0835(3) 0.3258(3) 0.0421(7) Uani 1 1 d .
H016 H 0.5399 -0.1600 0.3343 0.050 Uiso 1 1 calc R
C17 C 0.6231(3) 0.0043(3) 0.4127(2) 0.0415(7) Uani 1 1 d .
C7 C 0.0461(3) 0.4129(2) 0.1913(2) 0.0303(6) Uani 1 1 d .
C22 C 0.2611(3) 0.2744(3) -0.2547(3) 0.0422(7) Uani 1 1 d .
H019 H 0.1905 0.2543 -0.3158 0.051 Uiso 1 1 calc R
C20 C 1.0647(3) 0.0615(3) 0.4166(3) 0.0490(8) Uani 1 1 d .
H02A H 1.1171 0.1323 0.3879 0.059 Uiso 1 1 calc R
H02B H 1.0423 0.0003 0.3576 0.059 Uiso 1 1 calc R
C24 C 0.4708(3) 0.4206(2) -0.1420(2) 0.0384(7) Uani 1 1 d .
H021 H 0.5336 0.4943 -0.1320 0.046 Uiso 1 1 calc R
C8 C 0.1515(2) 0.3665(2) 0.1824(2) 0.0288(6) Uani 1 1 d .
H022 H 0.2434 0.4099 0.2035 0.035 Uiso 1 1 calc R
C28 C 0.5014(3) 0.3987(2) -0.5598(3) 0.0430(7) Uani 1 1 d .
H02C H 0.4653 0.3399 -0.6211 0.052 Uiso 1 1 calc R
H02D H 0.5818 0.3836 -0.5172 0.052 Uiso 1 1 calc R
C15 C 0.5376(3) 0.1356(3) 0.3002(3) 0.0446(7) Uani 1 1 d .
H024 H 0.5354 0.2113 0.2907 0.054 Uiso 1 1 calc R
C25 C 0.3605(3) 0.3888(2) -0.2392(2) 0.0361(6) Uani 1 1 d .
C23 C 0.4788(3) 0.3389(2) -0.0663(2) 0.0356(6) Uani 1 1 d .
H026 H 0.5480 0.3573 -0.0043 0.043 Uiso 1 1 calc R
C26 C 0.3558(4) 0.4788(3) -0.3229(3) 0.0478(8) Uani 1 1 d .
H02E H 0.2645 0.4589 -0.3674 0.057 Uiso 1 1 calc R
H02F H 0.3721 0.5534 -0.2833 0.057 Uiso 1 1 calc R
C21 C 0.2754(3) 0.1965(2) -0.1748(2) 0.0368(6) Uani 1 1 d .
H028 H 0.2132 0.1226 -0.1825 0.044 Uiso 1 1 calc R
C18 C 0.7216(3) -0.0176(3) 0.5149(3) 0.0517(8) Uani 1 1 d .
H02G H 0.7438 0.0469 0.5704 0.062 Uiso 1 1 calc R
H02H H 0.6740 -0.0869 0.5488 0.062 Uiso 1 1 calc R
C19 C 0.9362(3) 0.0771(3) 0.4459(3) 0.0488(8) Uani 1 1 d .
H03A H 0.8855 0.1003 0.3809 0.059 Uiso 1 1 calc R
H03B H 0.9585 0.1386 0.5045 0.059 Uiso 1 1 calc R
C16 C 0.6184(3) 0.1162(3) 0.3994(3) 0.0485(8) Uani 1 1 d .
H031 H 0.6659 0.1760 0.4527 0.058 Uiso 1 1 calc R
C9 C 0.0805(3) 0.5415(2) 0.2364(3) 0.0440(8) Uani 1 1 d .
C13 C 0.4608(3) -0.0580(2) 0.2289(2) 0.0378(6) Uani 1 1 d .
H033 H 0.4095 -0.1170 0.1760 0.045 Uiso 1 1 calc R
C27 C 0.3961(3) 0.3910(2) -0.4876(2) 0.0419(7) Uani 1 1 d .
H03C H 0.3730 0.3159 -0.4559 0.050 Uiso 1 1 calc R
H03D H 0.3126 0.4010 -0.5300 0.050 Uiso 1 1 calc R
C11 C -0.0184(4) 0.5934(3) 0.1603(4) 0.0751(13) Uani 1 1 d .
H03E H -0.0030 0.5872 0.0841 0.113 Uiso 1 1 calc R
H03F H -0.0013 0.6734 0.1836 0.113 Uiso 1 1 calc R
H03G H -0.1125 0.5518 0.1658 0.113 Uiso 1 1 calc R
C12 C 0.2362(3) 0.6198(3) 0.2430(4) 0.0715(13) Uani 1 1 d .
H03H H 0.2596 0.6284 0.1687 0.107 Uiso 1 1 calc R
H03I H 0.2969 0.5836 0.2864 0.107 Uiso 1 1 calc R
H03J H 0.2463 0.6946 0.2777 0.107 Uiso 1 1 calc R
C10 C 0.0545(4) 0.5430(4) 0.3573(4) 0.0759(13) Uani 1 1 d .
H03K H 0.0697 0.6215 0.3850 0.114 Uiso 1 1 calc R
H03L H 0.1168 0.5094 0.4022 0.114 Uiso 1 1 calc R
H03M H -0.0393 0.4991 0.3610 0.114 Uiso 1 1 calc R
O1W O 0.0784(6) -0.1032(5) 0.1752(5) 0.187(2) 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
O3 Co1 O2 86.75(8) 2 .
O3 Co1 O4 113.93(8) 2 1_655
O2 Co1 O4 159.21(7) . 1_655
O3 Co1 N2 92.01(8) 2 .
O2 Co1 N2 89.26(8) . .
O4 Co1 N2 87.91(8) 1_655 .
O3 Co1 N1 102.57(9) 2 .
O2 Co1 N1 97.49(8) . .
O4 Co1 N1 80.71(8) 1_655 .
N2 Co1 N1 164.21(9) . .
O3 Co1 O1 149.77(7) 2 .
O2 Co1 O1 63.73(7) . .
O4 Co1 O1 95.47(7) 1_655 .
N2 Co1 O1 81.78(7) . .
N1 Co1 O1 88.40(8) . .
O3 Co1 C1 117.83(8) 2 .
O2 Co1 C1 31.66(8) . .
O4 Co1 C1 127.59(8) 1_655 .
N2 Co1 C1 82.73(8) . .
N1 Co1 C1 95.52(8) . .
O1 Co1 C1 32.19(7) . .
C1 O1 Co1 79.58(13) . .
C5 O3 Co1 154.42(19) . 2
C1 O2 Co1 90.35(14) . .
C5 O4 Co1 128.92(17) . 1_455
C13 N1 C15 116.9(2) . .
C13 N1 Co1 125.30(19) . .
C15 N1 Co1 115.52(18) . .
C26 N4 C28 112.4(2) . 2_664
C26 N4 C27 107.4(2) . .
C28 N4 C27 111.7(2) 2_664 .
C21 N2 C23 120.8(2) . .
C21 N2 Co1 124.00(17) . .
C23 N2 Co1 114.82(17) . .
C4 C3 C2 119.2(2) . .
C8 C2 C1 116.3(2) . .
C8 C2 C3 124.3(2) . .
C1 C2 C3 119.3(2) . .
C18 N3 C19 112.7(3) . .
C18 N3 C20 111.7(2) . 2_756
C19 N3 C20 105.3(2) . 2_756
C3 C4 C6 115.3(2) . .
C3 C4 C5 120.4(2) . .
C6 C4 C5 124.2(2) . .
O2 C1 O1 125.9(2) . .
O2 C1 C2 114.0(2) . .
O1 C1 C2 120.2(2) . .
O2 C1 Co1 57.99(12) . .
O1 C1 Co1 68.23(12) . .
C2 C1 Co1 168.37(19) . .
C4 C6 C7 126.8(2) . .
O4 C5 O3 121.0(2) . .
O4 C5 C4 116.8(2) . .
O3 C5 C4 122.2(2) . .
C13 C14 C17 123.3(3) . .
C16 C17 C14 117.0(3) . .
C16 C17 C18 117.8(3) . .
C14 C17 C18 125.1(3) . .
C8 C7 C6 116.7(2) . .
C8 C7 C9 119.3(2) . .
C6 C7 C9 124.0(2) . .
C21 C22 C25 117.3(3) . .
C19 C20 N3 112.5(3) . 2_756
C23 C24 C25 118.3(3) . .
C7 C8 C2 117.7(2) . .
C27 C28 N4 111.8(2) . 2_664
C16 C15 N1 126.4(3) . .
C22 C25 C24 121.2(2) . .
C22 C25 C26 121.4(3) . .
C24 C25 C26 117.4(3) . .
C24 C23 N2 120.8(3) . .
N4 C26 C25 111.4(2) . .
C22 C21 N2 121.6(3) . .
N3 C18 C17 112.7(2) . .
C20 C19 N3 111.8(3) . .
C17 C16 C15 116.7(3) . .
C10 C9 C11 111.5(3) . .
C10 C9 C7 108.3(3) . .
C11 C9 C7 105.6(3) . .
C10 C9 C12 103.8(3) . .
C11 C9 C12 110.6(3) . .
C7 C9 C12 117.2(2) . .
N1 C13 C14 119.7(3) . .
C28 C27 N4 107.0(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O3 2.0858(19) 2
Co1 O2 2.0949(19) .
Co1 O4 2.1239(19) 1_655
Co1 N2 2.137(2) .
Co1 N1 2.193(2) .
Co1 O1 2.3327(18) .
Co1 C1 2.470(2) .
O1 C1 1.338(3) .
O3 C5 1.274(3) .
O3 Co1 2.0858(19) 2
O2 C1 1.297(3) .
O4 C5 1.231(3) .
O4 Co1 2.1239(19) 1_455
N1 C13 1.332(3) .
N1 C15 1.419(4) .
N4 C26 1.420(4) .
N4 C28 1.466(3) 2_664
N4 C27 1.524(4) .
N2 C21 1.417(4) .
N2 C23 1.420(3) .
C3 C4 1.356(3) .
C3 C2 1.485(3) .
C2 C8 1.419(3) .
C2 C1 1.466(3) .
N3 C18 1.427(4) .
N3 C19 1.493(4) .
N3 C20 1.503(4) 2_756
C4 C6 1.419(3) .
C4 C5 1.602(3) .
C6 C7 1.485(4) .
C14 C13 1.420(4) .
C14 C17 1.459(4) .
C17 C16 1.376(4) .
C17 C18 1.557(4) .
C7 C8 1.360(3) .
C7 C9 1.559(4) .
C22 C21 1.384(4) .
C22 C25 1.451(4) .
C20 C19 1.464(4) .
C20 N3 1.503(4) 2_756
C24 C23 1.371(4) .
C24 C25 1.469(4) .
C28 C27 1.459(4) .
C28 N4 1.466(3) 2_664
C15 C16 1.419(4) .
C25 C26 1.506(4) .
C9 C10 1.520(5) .
C9 C11 1.543(5) .
C9 C12 1.589(4) .
