Influence of Copper(II) and Nickel(II) Ions in the Topology of Systems Based on a Flexible Bis-Oxamate and Bipyridine Building Blocks
do Pim, Walace D.; Simões, Tatiana R. G.; Oliveira, Willian X. C.; Fernandes, Isabella R. A.; Pinheiro, Carlos B.; Lloret, Francesc; Julve, Miguel; Stumpf, Humberto O.; Pereira, Cynthia L. M.; Crystal Growth & Design 14 (2014) 5929–; doi:10.1021/cg501134y

data_4512094
_publ_section_title
;
 Influence of Copper(II) and Nickel(II) Ions in the Topology of Systems
 Based on a Flexible Bis-Oxamate and Bipyridine Building Blocks
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5929
_journal_paper_doi               10.1021/cg501134y
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C28 H22 Cu N4 O6, C2 H6 O S, 3(H2 O)'
_chemical_formula_sum            'C30 H34 Cu N4 O10 S'
_chemical_formula_weight         706.21
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.356(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7575(6)
_cell_length_b                   15.2378(6)
_cell_length_c                   15.4772(7)
_cell_measurement_reflns_used    4827
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.4178
_cell_measurement_theta_min      2.8997
_cell_volume                     3096.8(2)
_computing_cell_refinement
;
'Sat Apr 06 22:58:01 2013'
;
_computing_data_collection
;
'Sat Apr 06 22:58:01 2013'
;
_computing_data_reduction
;
'Sat Apr 06 22:58:01 2013'
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4186
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0890
_diffrn_reflns_av_sigmaI/netI    0.0804
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21697
_diffrn_reflns_theta_full        66.31
_diffrn_reflns_theta_max         66.31
_diffrn_reflns_theta_min         3.78
_exptl_absorpt_coefficient_mu    2.182
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
'Sat Apr 06 22:58:01 2013'
;
_exptl_crystal_colour            'Light Green'
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platlet
_exptl_crystal_F_000             1468
_exptl_crystal_size_max          0.1630
_exptl_crystal_size_mid          0.1128
_exptl_crystal_size_min          0.0405
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         5408
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1079P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1559
_refine_ls_wR_factor_ref         0.1831
_reflns_number_gt                3665
_reflns_number_total             5408
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501134y_si_004.cif
_cod_data_source_block           Cuedbipy-chain
_cod_depositor_comments
'Adding full bibliography for 4512093--4512095.cif.'
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               4512094