Synthesis and crystal structures of two coordination polymers and a binuclear cadmium(II) complex containing 3- and 4-aminobenzoate ligands
Zhou, Dong-Mei; Zhao, Xiao-Lan; Liu, Feng-Yi; Kou, Jun-Feng; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229615012371

data_2020039
_publ_section_title
;
 Synthesis and crystal structures of two coordination polymers and a
 binuclear cadmium(II) complex containing 3- and 4-aminobenzoate ligands
;
_journal_coeditor_code           LF3012
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615012371
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cd2 (C2 H3 O2)2 (C7 H6 N O2)2 (C10 H8 N2)2]'
_chemical_formula_moiety         'C38 H34 Cd2 N6 O8'
_chemical_formula_sum            'C38 H34 Cd2 N6 O8'
_chemical_formula_weight         927.51
_chemical_name_systematic
Di-\m-acetato-\k^4^<i>O</i>:<i>O</i>'-bis[(4-aminobenzoato-\k^2^<i>O</i>,<i>O</i>')(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')cadmium(II)]
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.143(4)
_cell_length_b                   8.0696(16)
_cell_length_c                   21.473(4)
_cell_measurement_reflns_used    32215
_cell_measurement_temperature    293(2)
_cell_measurement_theta_min      24.99
_cell_volume                     3663.6(12)
_computing_cell_refinement
;
CrystalStructure (Rigaku/MSC, 2006)
;
_computing_data_collection
;
CrystalStructure (Rigaku/MSC, 2006)
;
_computing_data_reduction
;
CrystalStructure (Rigaku/MSC, 2006)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Rigaku Saturn 724+ diffractometer with MM007-HF CCD area-detector'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24681
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.16
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.222
_exptl_absorpt_correction_T_max  0.7417
_exptl_absorpt_correction_T_min  0.7031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.693
_refine_ls_abs_structure_details
;
Flack (1983), with 3018 Friedel pairs
;
_refine_ls_abs_structure_Flack   0.49(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         6329
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0304
_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^)+(0.0236P)^2^+2.7050P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0683
_reflns_number_gt                5565
_reflns_number_total             6329
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lf3012sup1.cif
_cod_data_source_block           III
_cod_original_cell_volume        3663.7(13)
_cod_database_code               2020039
_cod_database_fobs_code          2020039