1D Hacksaw Chain Bipyridine-Sulfonate Schiff Base-Dicopper(II) as a Host for Variable Solvent Guests
Hazra, Susanta; Guedes da Silva, M. Fátima C.; Karmakar, Anirban; Pombeiro, Armando J. L.; RSC Adv.  (2015) –; doi:10.1039/C5RA03126E

data_7219893
_publ_section_title
;
 1D Hacksaw Chain Bipyridine-Sulfonate Schiff Base-Dicopper(II) as a Host
 for Variable Solvent Guests
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA03126E
_journal_year                    2015
_chemical_formula_moiety         'C36 H26 Cu2 N4 O8 S2, C2 H8 O2'
_chemical_formula_sum            'C38 H34 Cu2 N4 O10 S2'
_chemical_formula_weight         897.89
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-02-18 deposited with the CCDC.
2015-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                61.461(2)
_cell_angle_beta                 71.523(3)
_cell_angle_gamma                71.386(2)
_cell_formula_units_Z            2
_cell_length_a                   11.7425(7)
_cell_length_b                   13.9180(8)
_cell_length_c                   14.0079(9)
_cell_measurement_reflns_used    971
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.77
_cell_volume                     1868.4(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'BrukerD8 Quest'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL '
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0835
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6478
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         2.767
_exptl_absorpt_coefficient_mu    1.315
_exptl_absorpt_correction_T_max  0.745160
_exptl_absorpt_correction_T_min  0.585774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_description       prism
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.998
_refine_diff_density_min         -1.424
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         6478
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1158
_refine_ls_R_factor_gt           0.0714
_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^)+(0.0313P)^2^+15.0151P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1461
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4557
_reflns_number_total             6478
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra03126e2.cif
_cod_data_source_block           5SH205twin5
_cod_database_code               7219893
_shelx_estimated_absorpt_t_min   0.788
_shelx_estimated_absorpt_t_max   0.891
_shelxl_version_number           2014-3
_shelx_res_checksum              87731