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
Öztürkkan Özbek, Füreya Elif; Sertçelik, Mustafa; Yüksek, Mustafa; Elmalı, Ayhan; Şahin, Ertan; Inorganica Chimica Acta 509 (2020) 119694–; doi:10.1016/j.ica.2020.119694

data_1564462
_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       '\f and \w 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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0287P)^2^+1.9864P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(I)'
_cod_data_source_file            ICA-2020-509-119694.cif
_cod_data_source_block           ertan101_0m_a
_cod_database_code               1564462