Crystal structure, characterization and magnetic properties of a 1D copper(II) polymer incorporating a Schiff base with carboxylate side arm
Shit, Shyamapada; Nandy, Madhusudan; Rizzoli, Corrado; Desplanches, Cédric; Mitra, Samiran; Journal of Chemical Sciences 128 (2016) 913–920; doi:10.1007/s12039-016-1082-4

data_1548530
_publ_section_title
;
 Crystal structure, characterization and magnetic properties of a 1D
 copper(II) polymer incorporating a Schiff base with carboxylate side arm
;
_journal_issue                   6
_journal_name_full               'Journal of Chemical Sciences'
_journal_page_first              913
_journal_page_last               920
_journal_paper_doi               10.1007/s12039-016-1082-4
_journal_volume                  128
_journal_year                    2016
_chemical_formula_moiety         'C25 H12 F6 N2 O6'
_chemical_formula_sum            'C25 H12 F6 N2 O6'
_chemical_formula_weight         550.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 96.341(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.802(3)
_cell_length_b                   7.0481(16)
_cell_length_c                   19.530(4)
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      30.42
_cell_measurement_theta_min      2.59
_cell_volume                     2161.8(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL Intrinsic Phasing (Sheldrick, 2014)'
_diffrn_ambient_temperature      105(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Bruker Kappa D8 Quest CMOS diffractometer (with an Oxford Cryosystems cryostream
cooler)
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_unetI/netI     0.0685
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10886
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.580
_diffrn_reflns_theta_min         2.594
_diffrn_source                   'I\mS microfocus tube'
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_T_max  0.746070
_exptl_absorpt_correction_T_min  0.570009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1112
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         10886
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0517P)^2^+1.4080P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1333
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8064
_reflns_number_total             10886
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Chem-Sci-2016-128-913.cif
_cod_data_source_block           revised_scd0398_twin4
_cod_original_cell_volume        2161.7(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1548530
_shelx_estimated_absorpt_t_min   0.941
_shelx_estimated_absorpt_t_max   0.994
_shelx_res_checksum              94641