Comparitive study on structural, magnetic and spectroscopic properties of four new copper(II) coordination polymers with 4′-substituted terpyridine ligands
Toledo, Dominique; Vega, Andrés; Pizarro, Nancy; Baggio, Ricardo; Peña, Octavio; Roisnel, Thierry; Pivan, Jean-Yves; Moreno, Yanko; Journal of Solid State Chemistry 253 (2017) 78–88; doi:10.1016/j.jssc.2017.05.017

data_1560387
_publ_section_title
;
 Comparitive study on structural, magnetic and spectroscopic properties of
 four new copper(II) coordination polymers with 4&#x2032;-substituted
 terpyridine ligands
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              78
_journal_page_last               88
_journal_paper_doi               10.1016/j.jssc.2017.05.017
_journal_volume                  253
_journal_year                    2017
_chemical_formula_sum            'C30 H17 Cu F12 N3 O4 S'
_chemical_formula_weight         807.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90.73(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.243(2)
_cell_length_b                   15.603(3)
_cell_length_c                   16.475(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3146.9(10)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.938
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1178
_diffrn_reflns_av_unetI/netI     0.0851
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            65910
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         30.340
_diffrn_reflns_theta_min         2.439
_exptl_absorpt_coefficient_mu    0.874
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_F_000             1612
_refine_diff_density_max         1.048
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         8884
_refine_ls_number_restraints     544
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1540
_refine_ls_R_factor_gt           0.0771
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1176P)^2^+3.9899P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2072
_refine_ls_wR_factor_ref         0.2523
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4563
_reflns_number_total             8884
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            1.cif
_cod_data_source_block           1
_cod_original_cell_volume        3146.8(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1560387