Supramolecular architectures in Co^II^ and Cu^II^ complexes with thiophene-2-carboxylate and 2-amino-4,6-dimethoxypyrimidine ligands
Karthikeyan, Ammasai; Thomas Muthiah, Packianathan; Perdih, Franc; Acta Crystallographica Section C 72 (2016) 442–450; doi:10.1107/S2053229616006148

data_2020533
_publ_section_title
;
 Supramolecular architectures in Co^II^ and Cu^II^ complexes with
 thiophene-2-carboxylate and 2-amino-4,6-dimethoxypyrimidine ligands
;
_journal_coeditor_code           KU3177
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              442
_journal_page_last               450
_journal_paper_doi               10.1107/S2053229616006148
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Cu2 (C5 H3 O2 S)4 (C6 H9 N3 O2)]'
_chemical_formula_moiety         'C26 H21 Cu2 N3 O10 S4'
_chemical_formula_sum            'C26 H21 Cu2 N3 O10 S4'
_chemical_formula_weight         790.78
_chemical_name_common
;
catena-(\m^2^-2-amino-4,6-dimethoxypyrimidine-N,N')
-tetra(\m^2^-thiophene-2-carboxylato-O,O')dicopper(II)
;
_chemical_name_systematic
<i>catena</i>-Poly[copper(II)-tetrakis(\m-thiophene-2-carboxylato-\k^2^<i>O</i>:<i>O</i>')-copper(II)-(\m-2-amino-4,6-dimethoxypyrimidine-\k^2^<i>N</i>^1^:<i>N</i>^3^)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 111.847(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.5881(4)
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_cell_length_c                   17.5284(4)
_cell_measurement_reflns_used    3683
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      0.41
_cell_volume                     3057.19(14)
_computing_cell_refinement
;
DENZO-SMN (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Nonius, 1998)
;
_computing_data_reduction
;
DENZO-SMN (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>, 1999)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.055
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
;
Nonius KappaCCD area-detector diffractometer
;
_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  0.0221
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6750
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.477
_diffrn_reflns_theta_min         3.733
_exptl_absorpt_coefficient_mu    1.725
_exptl_absorpt_correction_T_max  0.9342
_exptl_absorpt_correction_T_min  0.7242
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SCALEPACK (Otwinowski & Minor, 1997)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_description       plate
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.411
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3495
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0421P)^2^+1.9600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0839
_reflns_number_gt                2788
_reflns_number_total             3495
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ku3177sup1.cif
_cod_data_source_block           II
_cod_database_code               2020533
_shelx_estimated_absorpt_t_min   0.724
_shelx_estimated_absorpt_t_max   0.934
_shelx_hkl_checksum              80284
_shelx_res_checksum              29276
_cod_database_fobs_code 2020533