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_4512093
_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 N4 Ni O6, C2 H6 O S'
_chemical_formula_sum            'C30 H28 N4 Ni O7 S'
_chemical_formula_weight         647.33
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-04-06 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.253(3)
_cell_length_b                   17.358(4)
_cell_length_c                   24.575(5)
_cell_measurement_reflns_used    8846
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.2463
_cell_measurement_theta_min      2.5435
_cell_volume                     6080(2)
_computing_cell_refinement
;
'Thu Mar 28 10:40:01 2013'
;
_computing_data_collection
;
'Thu Mar 28 10:40:01 2013'
;
_computing_data_reduction
;
'Thu Mar 28 10:40:01 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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0996
_diffrn_reflns_av_sigmaI/netI    0.0933
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            53866
_diffrn_reflns_theta_full        66.35
_diffrn_reflns_theta_max         66.35
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    2.009
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
'Thu Mar 28 10:40:01 2013'
;
_exptl_crystal_colour            'Light Blue'
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.1716
_exptl_crystal_size_mid          0.1381
_exptl_crystal_size_min          0.0681
_refine_diff_density_max         2.244
_refine_diff_density_min         -1.341
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.15(4)
_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     776
_refine_ls_number_reflns         10631
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0706
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0804P)^2^+11.3581P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1680
_refine_ls_wR_factor_ref         0.1869
_reflns_number_gt                8500
_reflns_number_total             10631
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501134y_si_002.cif
_cod_data_source_block           Nibipy-ed
_cod_depositor_comments
'Adding full bibliography for 4512093--4512095.cif.'
_cod_database_code               4512093