#------------------------------------------------------------------------------
#$Date: 2021-04-01 12:18:11 +0300 (Thu, 01 Apr 2021) $
#$Revision: 263527 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/14/1561430.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_1561430
loop_
_publ_author_name
'Gao, Yan-Peng'
'Guo, Le'
'Dong, Wei'
'Jia, Min'
'Zhang, Jing-Xue'
'Sun, Zhong'
'Chang, Fei'
_publ_section_title
;
 Syntheses, structures and photoluminescent properties of
 Zn(Ⅱ)/Co(Ⅱ) coordination polymers based on flexible
 tetracarboxylate ligand of 5,5′-(butane-1,4-diyl)-bis(oxy)-di
 isophthalic acid
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              82
_journal_page_last               90
_journal_paper_doi               10.1016/j.jssc.2016.05.023
_journal_volume                  240
_journal_year                    2016
_chemical_formula_moiety         C20H21CoN4O5,4(O)
_chemical_formula_sum            'C20 H21 Co N4 O9'
_chemical_formula_weight         520.34
_chemical_name_common            compound3
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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                 108.644(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0319(8)
_cell_length_b                   17.9407(19)
_cell_length_c                   17.9318(17)
_cell_measurement_reflns_used    6081
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.42
_cell_measurement_theta_min      3.18
_cell_volume                     2448.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            64579
_diffrn_reflns_theta_full        28.42
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.767
_refine_diff_density_min         -1.120
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         6081
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0903
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1548P)²+4.5156P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2549
_refine_ls_wR_factor_ref         0.2806
_reflns_number_gt                4843
_reflns_number_total             6081
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2016-240-82.cif
_cod_data_source_block           compound3
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1561430
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.12685(7) 0.80998(3) 0.23644(3) 0.0458(2) Uani 1 1 d . . .
O1 O 0.3052(5) 0.7494(2) 0.31503(18) 0.0633(9) Uani 1 1 d . . .
O2 O 0.1037(5) 0.7712(3) 0.3700(2) 0.0742(11) Uani 1 1 d . . .
O3 O 0.7317(6) 0.5799(3) 0.4906(3) 0.0994(16) Uani 1 1 d . . .
O4 O 0.2065(4) 0.68454(17) 0.64387(17) 0.0494(7) Uani 1 1 d . . .
O5 O 0.4411(5) 0.6171(3) 0.7053(2) 0.0722(10) Uani 1 1 d . . .
N1 N 0.0541(5) 0.9134(2) 0.2573(2) 0.0566(9) Uani 1 1 d . . .
N2 N -0.0938(11) 1.0039(4) 0.2854(6) 0.132(3) Uani 1 1 d . . .
N3 N -0.0965(5) 0.7516(2) 0.1862(2) 0.0540(8) Uani 1 1 d . . .
N4 N -0.3528(6) 0.6977(3) 0.1653(4) 0.0723(13) Uani 1 1 d . . .
C1 C 0.3496(6) 0.6973(2) 0.4416(2) 0.0451(8) Uani 1 1 d . . .
C2 C 0.3005(5) 0.6943(2) 0.5092(2) 0.0414(8) Uani 1 1 d . . .
H2 H 0.2019 0.7203 0.5114 0.050 Uiso 1 1 calc R . .
C3 C 0.3976(5) 0.6530(2) 0.5731(2) 0.0405(7) Uani 1 1 d . . .
C4 C 0.5452(5) 0.6132(3) 0.5700(3) 0.0501(9) Uani 1 1 d . . .
H4 H 0.6108 0.5850 0.6129 0.060 Uiso 1 1 calc R . .
C5 C 0.5922(6) 0.6166(3) 0.5014(3) 0.0581(11) Uani 1 1 d . . .
C6 C 0.4976(6) 0.6587(3) 0.4388(3) 0.0543(10) Uani 1 1 d . . .
H6 H 0.5323 0.6615 0.3941 0.065 Uiso 1 1 calc R . .
C8 C 0.8400(13) 0.5351(7) 0.5504(5) 0.140(5) Uani 1 1 d DU . .
H8A H 0.8687 0.5562 0.6028 0.168 Uiso 1 1 d R . .
H8B H 0.7834 0.4870 0.5484 0.168 Uiso 1 1 d R . .
C9 C -0.0787(11) 0.9304(4) 0.2793(5) 0.097(2) Uani 1 1 d . . .
H9 H -0.1545 0.8958 0.2897 0.117 Uiso 1 1 calc R . .
C10 C 0.0284(12) 1.0361(4) 0.2588(7) 0.123(4) Uani 1 1 d . . .
H10 H 0.0449 1.0868 0.2528 0.147 Uiso 1 1 calc R . .
C11 C 0.1215(8) 0.9792(3) 0.2429(5) 0.084(2) Uani 1 1 d . . .
H11 H 0.2173 0.9843 0.2248 0.101 Uiso 1 1 calc R . .
C12 C -0.2191(16) 1.0432(7) 0.3220(7) 0.136(4) Uani 1 1 d . . .
H12A H -0.2558 1.0099 0.3563 0.163 Uiso 1 1 calc R . .
H12B H -0.1645 1.0870 0.3516 0.163 Uiso 1 1 calc R . .
C13 C -0.3590(12) 1.0626(6) 0.2567(6) 0.116(3) Uani 1 1 d U . .
H13A H -0.4014 1.0187 0.2247 0.139 Uiso 1 1 calc R . .
H13B H -0.3201 1.0983 0.2252 0.139 Uiso 1 1 calc R . .
C14 C -0.2237(7) 0.7352(3) 0.2158(4) 0.0661(12) Uani 1 1 d . . .
H14 H -0.2223 0.7485 0.2662 0.079 Uiso 1 1 calc R . .
C15 C -0.1492(8) 0.7219(3) 0.1120(3) 0.0682(13) Uani 1 1 d . . .
H15 H -0.0870 0.7238 0.0764 0.082 Uiso 1 1 calc R . .
C16 C -0.3082(9) 0.6891(3) 0.0995(4) 0.0798(17) Uani 1 1 d . . .
H16 H -0.3744 0.6650 0.0537 0.096 Uiso 1 1 calc R . .
C17 C -0.5122(9) 0.6697(4) 0.1808(6) 0.096(2) Uani 1 1 d . . .
H17A H -0.5462 0.7048 0.2145 0.116 Uiso 1 1 calc R . .
H17B H -0.6078 0.6665 0.1315 0.116 Uiso 1 1 calc R . .
C18 C -0.5156(11) 1.0980(5) 0.2824(7) 0.115(3) Uani 1 1 d U . .
H18A H -0.6182 1.1014 0.2358 0.138 Uiso 1 1 calc R . .
H18B H -0.5439 1.0634 0.3181 0.138 Uiso 1 1 calc R . .
C19 C 0.3479(5) 0.6504(2) 0.6467(2) 0.0447(8) Uani 1 1 d . . .
C20 C 0.2444(6) 0.7415(3) 0.3718(2) 0.0524(9) Uani 1 1 d . . .
C7 C 1.0201(10) 0.5308(6) 0.5297(7) 0.190(7) Uani 1 1 d DU . .
H7A H 1.1343 0.5269 0.5698 0.228 Uiso 1 1 d R . .
H7B H 1.0186 0.5669 0.4892 0.228 Uiso 1 1 d R . .
O6 O 0.6129(14) 0.8628(7) 0.3663(5) 0.217(6) Uani 1 1 d . . .
O7 O 0.009(5) 0.8720(13) 0.4711(13) 0.418(17) Uani 1 1 d . . .
O8 O 0.829(3) 0.723(3) 0.4073(15) 0.62(4) Uani 1 1 d . . .
O9 O 0.399(4) 0.9443(14) 0.4622(11) 0.46(2) 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'
Co Co 0.3494 0.9721 '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'
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 O1 105.77(14) 4_575 .
O4 Co1 N1 107.61(15) 4_575 .
O1 Co1 N1 124.01(16) . .
O4 Co1 N3 97.56(14) 4_575 .
O1 Co1 N3 111.68(16) . .
N1 Co1 N3 106.91(16) . .
C20 O1 Co1 104.8(3) . .
C5 O3 C8 120.3(5) . .
C19 O4 Co1 121.1(3) . 4_576
C9 N1 C11 105.8(5) . .
C9 N1 Co1 126.3(4) . .
C11 N1 Co1 127.5(3) . .
C9 N2 C10 107.4(5) . .
C9 N2 C12 125.3(7) . .
C10 N2 C12 127.1(8) . .
C14 N3 C15 105.3(5) . .
C14 N3 Co1 128.5(4) . .
C15 N3 Co1 126.1(3) . .
C14 N4 C16 106.8(5) . .
C14 N4 C17 125.4(6) . .
C16 N4 C17 127.8(6) . .
C6 C1 C2 119.7(4) . .
C6 C1 C20 119.8(4) . .
C2 C1 C20 120.5(4) . .
C3 C2 C1 120.1(3) . .
C3 C2 H2 119.9 . .
C1 C2 H2 119.9 . .
C2 C3 C4 120.2(3) . .
C2 C3 C19 120.6(3) . .
C4 C3 C19 119.2(3) . .
C5 C4 C3 118.9(4) . .
C5 C4 H4 120.6 . .
C3 C4 H4 120.6 . .
C6 C5 O3 114.6(4) . .
C6 C5 C4 120.8(4) . .
O3 C5 C4 124.7(4) . .
C5 C6 C1 120.3(4) . .
C5 C6 H6 119.9 . .
C1 C6 H6 119.9 . .
O3 C8 C7 103.6(7) . .
O3 C8 H8A 114.5 . .
C7 C8 H8A 106.9 . .
O3 C8 H8B 108.2 . .
C7 C8 H8B 113.2 . .
H8A C8 H8B 110.4 . .
N1 C9 N2 111.4(6) . .
N1 C9 H9 124.3 . .
N2 C9 H9 124.3 . .
C11 C10 N2 105.4(6) . .
C11 C10 H10 127.3 . .
N2 C10 H10 127.3 . .
C10 C11 N1 109.7(5) . .
C10 C11 H11 125.2 . .
N1 C11 H11 125.2 . .
C13 C12 N2 102.7(9) . .
C13 C12 H12A 111.2 . .
N2 C12 H12A 111.2 . .
C13 C12 H12B 111.2 . .
N2 C12 H12B 111.2 . .
H12A C12 H12B 109.1 . .
C12 C13 C18 110.9(9) . .
C12 C13 H13A 109.5 . .
C18 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
C18 C13 H13B 109.5 . .
H13A C13 H13B 108.0 . .
N4 C14 N3 111.9(5) . .
N4 C14 H14 124.0 . .
N3 C14 H14 124.0 . .
C16 C15 N3 108.2(5) . .
C16 C15 H15 125.9 . .
N3 C15 H15 125.9 . .
N4 C16 C15 107.8(6) . .
N4 C16 H16 126.1 . .
C15 C16 H16 126.1 . .
C18 C17 N4 112.0(6) 2_445 .
C18 C17 H17A 109.2 2_445 .
N4 C17 H17A 109.2 . .
C18 C17 H17B 109.2 2_445 .
N4 C17 H17B 109.2 . .
H17A C17 H17B 107.9 . .
C17 C18 C13 118.0(7) 2_455 .
C17 C18 H18A 107.8 2_455 .
C13 C18 H18A 107.8 . .
C17 C18 H18B 107.8 2_455 .
C13 C18 H18B 107.8 . .
H18A C18 H18B 107.2 . .
O5 C19 O4 123.8(4) . .
O5 C19 C3 120.4(4) . .
O4 C19 C3 115.8(3) . .
O2 C20 O1 120.8(4) . .
O2 C20 C1 121.1(4) . .
O1 C20 C1 118.1(4) . .
C7 C7 C8 101.2(8) 3_766 .
C7 C7 H7A 114.3 3_766 .
C8 C7 H7A 122.7 . .
C7 C7 H7B 90.7 3_766 .
C8 C7 H7B 110.2 . .
H7A C7 H7B 112.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O4 1.963(3) 4_575
Co1 O1 1.982(3) .
Co1 N1 2.016(4) .
Co1 N3 2.024(4) .
O1 C20 1.271(5) .
O2 C20 1.240(6) .
O3 C5 1.366(5) .
O3 C8 1.400(9) .
O4 C19 1.277(5) .
O4 Co1 1.963(3) 4_576
O5 C19 1.233(5) .
N1 C9 1.287(7) .
N1 C11 1.356(7) .
N2 C9 1.331(9) .
N2 C10 1.350(10) .
N2 C12 1.538(11) .
N3 C14 1.327(6) .
N3 C15 1.368(7) .
N4 C14 1.322(8) .
N4 C16 1.346(9) .
N4 C17 1.482(7) .
C1 C6 1.390(6) .
C1 C2 1.392(5) .
C1 C20 1.493(6) .
C2 C3 1.378(5) .
C2 H2 0.9300 .
C3 C4 1.399(5) .
C3 C19 1.497(5) .
C4 C5 1.399(6) .
C4 H4 0.9300 .
C5 C6 1.365(7) .
C6 H6 0.9300 .
C8 C7 1.606(8) .
C8 H8A 0.9699 .
C8 H8B 0.9701 .
C9 H9 0.9300 .
C10 C11 1.349(9) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 C13 1.383(14) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C18 1.602(11) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 H14 0.9300 .
C15 C16 1.358(9) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C18 1.430(11) 2_445
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C17 1.430(11) 2_455
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C7 C7 1.497(9) 3_766
C7 H7A 0.9700 .
C7 H7B 0.9699 .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O4 Co1 O1 C20 -175.0(3) 4_575 . . .
N1 Co1 O1 C20 60.3(4) . . . .
N3 Co1 O1 C20 -69.9(3) . . . .
O4 Co1 N1 C9 140.8(6) 4_575 . . .
O1 Co1 N1 C9 -95.3(7) . . . .
N3 Co1 N1 C9 36.8(7) . . . .
O4 Co1 N1 C11 -31.3(5) 4_575 . . .
O1 Co1 N1 C11 92.6(5) . . . .
N3 Co1 N1 C11 -135.2(5) . . . .
O4 Co1 N3 C14 -172.6(4) 4_575 . . .
O1 Co1 N3 C14 77.1(5) . . . .
N1 Co1 N3 C14 -61.5(5) . . . .
O4 Co1 N3 C15 5.8(4) 4_575 . . .
O1 Co1 N3 C15 -104.5(4) . . . .
N1 Co1 N3 C15 116.9(4) . . . .
C6 C1 C2 C3 -0.4(6) . . . .
C20 C1 C2 C3 179.5(4) . . . .
C1 C2 C3 C4 -0.5(6) . . . .
C1 C2 C3 C19 178.9(4) . . . .
C2 C3 C4 C5 0.3(7) . . . .
C19 C3 C4 C5 -179.2(4) . . . .
C8 O3 C5 C6 179.7(8) . . . .
C8 O3 C5 C4 -0.2(11) . . . .
C3 C4 C5 C6 0.9(8) . . . .
C3 C4 C5 O3 -179.3(5) . . . .
O3 C5 C6 C1 178.3(5) . . . .
C4 C5 C6 C1 -1.8(8) . . . .
C2 C1 C6 C5 1.5(7) . . . .
C20 C1 C6 C5 -178.3(5) . . . .
C5 O3 C8 C7 -157.9(6) . . . .
C11 N1 C9 N2 -4.4(10) . . . .
Co1 N1 C9 N2 -177.9(6) . . . .
C10 N2 C9 N1 5.6(13) . . . .
C12 N2 C9 N1 -170.2(10) . . . .
C9 N2 C10 C11 -4.3(13) . . . .
C12 N2 C10 C11 171.4(10) . . . .
N2 C10 C11 N1 1.8(12) . . . .
C9 N1 C11 C10 1.6(10) . . . .
Co1 N1 C11 C10 174.9(7) . . . .
C9 N2 C12 C13 -98.9(13) . . . .
C10 N2 C12 C13 86.1(15) . . . .
N2 C12 C13 C18 174.6(8) . . . .
C16 N4 C14 N3 0.0(7) . . . .
C17 N4 C14 N3 178.6(5) . . . .
C15 N3 C14 N4 -0.4(6) . . . .
Co1 N3 C14 N4 178.3(3) . . . .
C14 N3 C15 C16 0.6(6) . . . .
Co1 N3 C15 C16 -178.1(4) . . . .
C14 N4 C16 C15 0.3(7) . . . .
C17 N4 C16 C15 -178.2(6) . . . .
N3 C15 C16 N4 -0.6(7) . . . .
C14 N4 C17 C18 -86.3(9) . . . 2_445
C16 N4 C17 C18 92.0(10) . . . 2_445
C12 C13 C18 C17 68.9(13) . . . 2_455
Co1 O4 C19 O5 2.2(6) 4_576 . . .
Co1 O4 C19 C3 -177.6(3) 4_576 . . .
C2 C3 C19 O5 -175.6(4) . . . .
C4 C3 C19 O5 3.9(6) . . . .
C2 C3 C19 O4 4.3(6) . . . .
C4 C3 C19 O4 -176.3(4) . . . .
Co1 O1 C20 O2 -2.0(6) . . . .
Co1 O1 C20 C1 179.7(3) . . . .
C6 C1 C20 O2 173.7(5) . . . .
C2 C1 C20 O2 -6.1(7) . . . .
C6 C1 C20 O1 -8.0(7) . . . .
C2 C1 C20 O1 172.2(4) . . . .
O3 C8 C7 C7 -83.5(14) . . . 3_766
