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_7211478
_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_moiety         'C40 H28 Cu2 N8 O12, 2(H2 O)'
_chemical_formula_sum            'C40 H32 Cu2 N8 O14'
_chemical_formula_weight         975.82
_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
_audit_update_record
;
2013-04-04 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 113.40(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.030(2)
_cell_length_b                   13.570(3)
_cell_length_c                   13.623(3)
_cell_measurement_reflns_used    8979
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.0022
_cell_measurement_theta_min      3.2540
_cell_volume                     1871.3(8)
_computing_cell_refinement
;
'Sun Mar 04 10:16:47 2012'
;
_computing_data_collection
;
'Sun Mar 04 10:16:47 2012'
;
_computing_data_reduction
;
'Sun Mar 04 10:16:47 2012'
;
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0619
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            33041
_diffrn_reflns_theta_full        66.11
_diffrn_reflns_theta_max         66.11
_diffrn_reflns_theta_min         4.39
_exptl_absorpt_coefficient_mu    2.158
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
'Sun Mar 04 10:16:47 2012'
;
_exptl_crystal_colour            'Greenish Blue'
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platlet
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.1274
_exptl_crystal_size_mid          0.1029
_exptl_crystal_size_min          0.0314
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         3253
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0462P)^2^+2.4083P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.1005
_reflns_number_gt                2569
_reflns_number_total             3253
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41783b.txt
_cod_data_source_block           '[Cu(bipy)(mpba)]2'
_cod_original_cell_volume        1871.4(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7211478