#------------------------------------------------------------------------------
#$Date: 2021-08-31 09:55:37 +0300 (Tue, 31 Aug 2021) $
#$Revision: 268309 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/44/1564462.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_1564462
loop_
_publ_author_name
'Öztürkkan Özbek, Füreya Elif'
'Sertçelik, Mustafa'
'Yüksek, Mustafa'
'Elmalı, Ayhan'
'Şahin, Ertan'
_publ_section_title
;
 The superiority of the classical synthesis compared to the hydrothermal
 synthesis upon the structural, optical absorption and fluorescent
 properties of new Cd(II) 3-fluorobenzoate complexes with
 Pyridine-3-carboxamide/Pyridine-3-carboxylate
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119694
_journal_paper_doi               10.1016/j.ica.2020.119694
_journal_volume                  509
_journal_year                    2020
_chemical_formula_moiety         'C40 H32 Cd2 F4 N4 O12'
_chemical_formula_sum            'C40 H32 Cd2 F4 N4 O12'
_chemical_formula_weight         1061.49
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   constr
_cell_angle_alpha                117.164(7)
_cell_angle_beta                 91.324(8)
_cell_angle_gamma                104.706(8)
_cell_formula_units_Z            1
_cell_length_a                   10.0315(8)
_cell_length_b                   10.537(2)
_cell_length_c                   10.919(4)
_cell_measurement_reflns_used    9697
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.41
_cell_measurement_theta_min      2.86
_cell_volume                     980.2(4)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'rigaku R-axis rapid S'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.98
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            43619
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.98
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.455
_diffrn_reflns_theta_min         2.859
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.175
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.44
_refine_diff_density_min         -1.036
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       0.0056(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.212
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4840
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.212
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0287P)²+1.9864P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.0945
_reflns_number_gt                4514
_reflns_number_total             4840
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-509-119694.cif
_cod_data_source_block           ertan101_0m_a
_cod_database_code               1564462
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.80075(2) 0.45917(2) 0.54074(3) 0.03359(10) Uani 1 d . .
O5 O 0.6135(2) 0.4767(3) 0.6721(3) 0.0402(5) Uani 1 d . .
O7 O 0.5570(3) 0.8268(3) 0.4533(3) 0.0465(6) Uani 1 d . .
O1 O 1.0561(3) 0.5175(3) 0.6464(3) 0.0422(5) Uani 1 d . .
O4 O 0.5703(2) 0.3763(2) 0.3575(3) 0.0391(5) Uani 1 d . .
O3 O 0.6922(2) 0.2340(3) 0.3709(3) 0.0407(5) Uani 1 d . .
N1 N 0.8509(3) 0.7037(3) 0.6052(3) 0.0282(5) Uani 1 d . .
O2 O 0.8777(3) 0.3644(3) 0.6701(3) 0.0528(7) Uani 1 d . .
C18 C 0.7842(3) 0.8893(3) 0.5708(3) 0.0255(5) Uani 1 d . .
N2 N 0.6895(3) 1.0639(3) 0.5412(4) 0.0533(9) Uani 1 d . .
H2A H 0.6247 1.0885 0.5123 0.064 Uiso 1 calc . .
H2B H 0.7683 1.1298 0.5859 0.064 Uiso 1 calc . .
F1 F 1.0750(4) 0.2907(4) 1.0513(4) 0.0894(10) Uani 1 d . .
C19 C 0.7560(3) 0.7489(3) 0.5607(3) 0.0267(5) Uani 1 d . .
H19 H 0.6667 0.6827 0.5211 0.032 Uiso 1 calc . .
C20 C 0.6680(3) 0.9250(3) 0.5169(4) 0.0328(6) Uani 1 d . .
C7 C 0.5873(3) 0.2510(3) 0.3198(3) 0.0316(6) Uani 1 d . .
C1 C 0.4793(3) 0.1118(4) 0.2121(3) 0.0332(6) Uani 1 d . .
C14 C 1.0061(3) 0.4331(3) 0.6959(3) 0.0320(6) Uani 1 d . .
C13 C 1.0984(3) 0.4103(3) 0.7894(3) 0.0274(5) Uani 1 d . .
C8 C 1.2406(3) 0.4406(4) 0.7882(3) 0.0381(7) Uani 1 d . .
H8 H 1.2804 0.4799 0.732 0.046 Uiso 1 calc . .
C17 C 0.9178(3) 0.9866(3) 0.6316(4) 0.0382(7) Uani 1 d . .
H17 H 0.9414 1.0817 0.6397 0.046 Uiso 1 calc . .
C15 C 0.9787(3) 0.7998(3) 0.6654(4) 0.0365(7) Uani 1 d . .
H15 H 1.0447 0.7698 0.6982 0.044 Uiso 1 calc . .
C12 C 1.0399(4) 0.3558(4) 0.8768(4) 0.0377(7) Uani 1 d . .
H12 H 0.9443 0.3337 0.8782 0.045 Uiso 1 calc . .
C16 C 1.0150(4) 0.9415(4) 0.6799(4) 0.0458(8) Uani 1 d . .
H16 H 1.1044 1.0063 0.722 0.055 Uiso 1 calc . .
C2 C 0.4860(4) -0.0265(4) 0.1889(4) 0.0495(9) Uani 1 d . .
H2 H 0.5581 -0.0339 0.2379 0.059 Uiso 1 calc . .
C6 C 0.3712(4) 0.1221(5) 0.1398(4) 0.0470(8) Uani 1 d . .
H6 H 0.3651 0.2148 0.1554 0.056 Uiso 1 calc . .
C9 C 1.3244(4) 0.4128(5) 0.8704(4) 0.0534(10) Uani 1 d . .
H9 H 1.4193 0.4292 0.8659 0.064 Uiso 1 calc . .
C11 C 1.1278(5) 0.3352(4) 0.9617(4) 0.0471(8) Uani 1 d . .
C10 C 1.2672(5) 0.3608(5) 0.9590(4) 0.0560(10) Uani 1 d . .
H10 H 1.3231 0.3436 1.0156 0.067 Uiso 1 calc . .
C4 C 0.2772(5) -0.1455(5) 0.0180(5) 0.0631(12) Uani 1 d . .
H4 H 0.2097 -0.2312 -0.0479 0.076 Uiso 1 calc . .
F2 F 0.1748(5) 0.0011(6) -0.0310(5) 0.1362(18) Uani 1 d . .
C3 C 0.3840(5) -0.1549(5) 0.0915(5) 0.0643(12) Uani 1 d . .
H3 H 0.3882 -0.2481 0.0761 0.077 Uiso 1 calc . .
C5 C 0.2726(5) -0.0077(6) 0.0439(4) 0.0607(11) Uani 1 d . .
H5A H 0.5557 0.3825 0.6468 0.069(15) Uiso 1 d . .
H5B H 0.5595 0.5344 0.6732 0.085(18) Uiso 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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 Cd1 N1 143.38(9) . .
O3 Cd1 O2 91.71(10) . .
N1 Cd1 O2 124.88(10) . .
O3 Cd1 O5 95.12(9) . .
N1 Cd1 O5 89.86(9) . .
O2 Cd1 O5 85.26(10) . .
O3 Cd1 O1 119.14(8) . .
N1 Cd1 O1 86.83(8) . .
O2 Cd1 O1 53.09(9) . .
O5 Cd1 O1 123.54(8) . .
O3 Cd1 O1 84.15(9) . 2_766
N1 Cd1 O1 77.40(8) . 2_766
O2 Cd1 O1 118.32(10) . 2_766
O5 Cd1 O1 156.40(8) . 2_766
O1 Cd1 O1 76.05(8) . 2_766
Cd1 O5 H5A 109.79(19) . .
Cd1 O5 H5B 120.02(19) . .
H5A O5 H5B 108.2(2) . .
C14 O1 Cd1 85.52(19) . .
C14 O1 Cd1 144.0(2) . 2_766
Cd1 O1 Cd1 103.95(8) . 2_766
C7 O3 Cd1 103.69(19) . .
C19 N1 C15 118.6(2) . .
C19 N1 Cd1 117.88(18) . .
C15 N1 Cd1 122.6(2) . .
C14 O2 Cd1 99.3(2) . .
C19 C18 C17 117.3(3) . .
C19 C18 C20 117.6(2) . .
C17 C18 C20 125.1(3) . .
C20 N2 H2A 120 . .
C20 N2 H2B 120 . .
H2A N2 H2B 120 . .
N1 C19 C18 123.2(3) . .
N1 C19 H19 118.4 . .
C18 C19 H19 118.4 . .
O7 C20 N2 122.4(3) . .
O7 C20 C18 120.1(3) . .
N2 C20 C18 117.5(3) . .
O4 C7 O3 122.7(3) . .
O4 C7 C1 120.2(3) . .
O3 C7 C1 117.1(3) . .
C2 C1 C6 119.9(3) . .
C2 C1 C7 119.7(3) . .
C6 C1 C7 120.3(3) . .
O1 C14 O2 122.0(3) . .
O1 C14 C13 120.6(3) . .
O2 C14 C13 117.4(3) . .
C8 C13 C12 119.7(3) . .
C8 C13 C14 120.7(3) . .
C12 C13 C14 119.7(3) . .
C13 C8 C9 120.3(3) . .
C13 C8 H8 119.9 . .
C9 C8 H8 119.9 . .
C16 C17 C18 119.6(3) . .
C16 C17 H17 120.2 . .
C18 C17 H17 120.2 . .
N1 C15 C16 121.8(3) . .
N1 C15 H15 119.1 . .
C16 C15 H15 119.1 . .
C11 C12 C13 118.4(3) . .
C11 C12 H12 120.8 . .
C13 C12 H12 120.8 . .
C15 C16 C17 119.4(3) . .
C15 C16 H16 120.3 . .
C17 C16 H16 120.3 . .
C1 C2 C3 119.6(4) . .
C1 C2 H2 120.2 . .
C3 C2 H2 120.2 . .
C5 C6 C1 118.7(4) . .
C5 C6 H6 120.6 . .
C1 C6 H6 120.6 . .
C10 C9 C8 120.3(4) . .
C10 C9 H9 119.9 . .
C8 C9 H9 119.9 . .
F1 C11 C10 118.1(4) . .
F1 C11 C12 119.3(4) . .
C10 C11 C12 122.6(3) . .
C11 C10 C9 118.7(3) . .
C11 C10 H10 120.7 . .
C9 C10 H10 120.7 . .
C5 C4 C3 118.3(4) . .
C5 C4 H4 120.8 . .
C3 C4 H4 120.8 . .
C4 C3 C2 120.8(4) . .
C4 C3 H3 119.6 . .
C2 C3 H3 119.6 . .
F2 C5 C4 118.3(4) . .
F2 C5 C6 118.9(5) . .
C4 C5 C6 122.7(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O3 2.198(2) .
Cd1 N1 2.249(2) .
Cd1 O2 2.285(3) .
Cd1 O5 2.383(3) .
Cd1 O1 2.585(3) .
Cd1 O1 2.591(3) 2_766
O5 H5A 0.921(2) .
O5 H5B 0.907(2) .
O7 C20 1.231(4) .
O1 C14 1.248(4) .
O1 Cd1 2.591(3) 2_766
O4 C7 1.250(4) .
O3 C7 1.269(4) .
N1 C19 1.337(4) .
N1 C15 1.340(4) .
O2 C14 1.260(4) .
C18 C19 1.385(4) .
C18 C17 1.389(4) .
C18 C20 1.497(4) .
N2 C20 1.320(4) .
N2 H2A 0.86 .
N2 H2B 0.86 .
F1 C11 1.331(4) .
C19 H19 0.93 .
C7 C1 1.506(4) .
C1 C2 1.380(5) .
C1 C6 1.382(5) .
C14 C13 1.501(4) .
C13 C8 1.383(4) .
C13 C12 1.392(4) .
C8 C9 1.389(5) .
C8 H8 0.93 .
C17 C16 1.377(5) .
C17 H17 0.93 .
C15 C16 1.376(5) .
C15 H15 0.93 .
C12 C11 1.388(5) .
C12 H12 0.93 .
C16 H16 0.93 .
C2 C3 1.393(6) .
C2 H2 0.93 .
C6 C5 1.380(6) .
C6 H6 0.93 .
C9 C10 1.384(6) .
C9 H9 0.93 .
C11 C10 1.359(6) .
C10 H10 0.93 .
C4 C5 1.360(7) .
C4 C3 1.375(7) .
C4 H4 0.93 .
F2 C5 1.311(6) .
C3 H3 0.93 .
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
N2 H2A O7 0.86 2.19 2.972(4) 150.4 2_676
N2 H2A O3 0.86 2.62 3.113(4) 117.4 1_565
N2 H2B O2 0.86 2.16 2.888(4) 142.5 1_565
C15 H15 O1 0.93 2.49 3.179(4) 131.4 .
O5 H5A O7 0.921(2) 1.953(2) 2.854(3) 165.65(18) 2_666
O5 H5B O4 0.907(2) 1.893(2) 2.789(3) 169.18(17) 2_666
N2 H2A O7 0.86 2.19 2.972(4) 150.4 2_676
N2 H2A O3 0.86 2.62 3.113(4) 117.4 1_565
N2 H2B O2 0.86 2.16 2.888(4) 142.5 1_565
C15 H15 O1 0.93 2.49 3.179(4) 131.4 .
O5 H5A O7 0.921(2) 1.953(2) 2.854(3) 165.65(18) 2_666
O5 H5B O4 0.907(2) 1.893(2) 2.789(3) 169.18(17) 2_666
N2 H2A O7 0.86 2.19 2.972(4) 150.4 2_676
N2 H2A O3 0.86 2.62 3.113(4) 117.4 1_565
N2 H2B O2 0.86 2.16 2.888(4) 142.5 1_565
C15 H15 O1 0.93 2.49 3.179(4) 131.4 .
O5 H5A O7 0.921(2) 1.953(2) 2.854(3) 165.65(18) 2_666
O5 H5B O4 0.907(2) 1.893(2) 2.789(3) 169.18(17) 2_666
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
C15 N1 C19 C18 1.5(4) . . . .
Cd1 N1 C19 C18 -167.6(2) . . . .
C17 C18 C19 N1 -0.6(4) . . . .
C20 C18 C19 N1 -180.0(3) . . . .
C19 C18 C20 O7 -7.3(5) . . . .
C17 C18 C20 O7 173.4(3) . . . .
C19 C18 C20 N2 172.2(3) . . . .
C17 C18 C20 N2 -7.1(5) . . . .
Cd1 O3 C7 O4 6.6(4) . . . .
Cd1 O3 C7 C1 -172.0(2) . . . .
O4 C7 C1 C2 -168.7(3) . . . .
O3 C7 C1 C2 10.0(4) . . . .
O4 C7 C1 C6 9.2(5) . . . .
O3 C7 C1 C6 -172.1(3) . . . .
Cd1 O1 C14 O2 3.2(3) . . . .
Cd1 O1 C14 O2 -104.5(4) 2_766 . . .
Cd1 O1 C14 C13 -176.7(3) . . . .
Cd1 O1 C14 C13 75.6(4) 2_766 . . .
Cd1 O2 C14 O1 -3.7(4) . . . .
Cd1 O2 C14 C13 176.3(2) . . . .
O1 C14 C13 C8 -20.7(4) . . . .
O2 C14 C13 C8 159.4(3) . . . .
O1 C14 C13 C12 160.3(3) . . . .
O2 C14 C13 C12 -19.6(4) . . . .
C12 C13 C8 C9 1.9(5) . . . .
C14 C13 C8 C9 -177.1(3) . . . .
C19 C18 C17 C16 -0.6(5) . . . .
C20 C18 C17 C16 178.7(3) . . . .
C19 N1 C15 C16 -1.2(5) . . . .
Cd1 N1 C15 C16 167.3(3) . . . .
C8 C13 C12 C11 0.7(5) . . . .
C14 C13 C12 C11 179.7(3) . . . .
N1 C15 C16 C17 0.1(6) . . . .
C18 C17 C16 C15 0.9(6) . . . .
C6 C1 C2 C3 0.5(6) . . . .
C7 C1 C2 C3 178.4(4) . . . .
C2 C1 C6 C5 -0.8(6) . . . .
C7 C1 C6 C5 -178.7(3) . . . .
C13 C8 C9 C10 -2.9(6) . . . .
C13 C12 C11 F1 176.5(3) . . . .
C13 C12 C11 C10 -2.6(6) . . . .
F1 C11 C10 C9 -177.4(4) . . . .
C12 C11 C10 C9 1.6(7) . . . .
C8 C9 C10 C11 1.2(7) . . . .
C5 C4 C3 C2 -0.8(7) . . . .
C1 C2 C3 C4 0.3(7) . . . .
C3 C4 C5 F2 176.7(5) . . . .
C3 C4 C5 C6 0.6(7) . . . .
C1 C6 C5 F2 -175.9(4) . . . .
C1 C6 C5 C4 0.2(7) . . . .
