Solvent-driven dimensionality control in molecular systems containing CuII, 2,2′-bipyridine and an oxamato-based ligand
Simões, Tatiana R. G.; do Pim, Walace D.; Silva, Ingrid F.; Oliveira, Willian X. C.; Pinheiro, Carlos B.; Pereira, Cynthia L. M.; Lloret, Francesc; Julve, Miguel; Stumpf, Humberto O.; CrystEngComm 15 (2013) 10165–; doi:10.1039/c3ce41783b

data_7211479
_publ_section_title
;
 Solvent-driven dimensionality control in molecular systems containing
 CuII, 2,2&#x2032;-bipyridine and an oxamato-based ligand
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              10165
_journal_paper_doi               10.1039/c3ce41783b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C21 H17 Cu N4 O7 S'
_chemical_formula_weight         532.99
_space_group_IT_number           54
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2ac'
_symmetry_space_group_name_H-M   'P c c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-04-04 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5402(8)
_cell_length_b                   11.3945(7)
_cell_length_c                   16.0434(9)
_cell_measurement_reflns_used    2216
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3887
_cell_measurement_theta_min      1.9641
_cell_volume                     2475.2(3)
_computing_cell_refinement
;
'Wed Feb 13 10:57:06 2013'
;
_computing_data_collection
;
'Wed Feb 13 10:57:06 2013'
;
_computing_data_reduction
;
'Wed Feb 13 10:57:06 2013'
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4186
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13505
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    1.013
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
'Wed Feb 13 10:57:06 2013'
;
_exptl_crystal_colour            'Light Blue'
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platlet
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.7155
_exptl_crystal_size_mid          0.1459
_exptl_crystal_size_min          0.0893
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.0026(7)
_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   0.816
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2536
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.816
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1030P)^2^+4.2133P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1578
_reflns_number_gt                1756
_reflns_number_total             2536
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41783b.txt
_cod_data_source_block           '[Cu(bipy)(mpba)]chain'
_cod_database_code               7211479