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_2020532
_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
'[Co (C5 H3 O2 S) Cl (C6 H9 N3 O2) (H2 O)], H2 O'
_chemical_formula_moiety         'C11 H14 Cl Co N3 O5 S, H2 O'
_chemical_formula_sum            'C11 H16 Cl Co N3 O6 S'
_chemical_formula_weight         412.71
_chemical_name_common
;
(2-amino-4,6-dimethoxypyrimidine-N)-aqua-chlorido
-(thiophene-2-carboxylato-O)cobalt(II) hidrate
;
_chemical_name_systematic
'(2-Amino-4,6-dimethoxypyrimidine-\k<i>N</i>)aquachlorido(thiophene-2-carboxylato-\k<i>O</i>)cobalt(II) monohydrate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                92.932(2)
_cell_angle_beta                 102.406(2)
_cell_angle_gamma                102.727(2)
_cell_formula_units_Z            2
_cell_length_a                   7.2407(2)
_cell_length_b                   7.9326(2)
_cell_length_c                   15.0550(5)
_cell_measurement_reflns_used    3665
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     819.37(4)
_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
;
SIR92 (Altomare <i>et al.</i>, 1999
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.055
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
;
Nonius KappaCCD area-detector
;
_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  0.0187
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6722
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.440
_diffrn_reflns_theta_min         3.475
_exptl_absorpt_coefficient_mu    1.369
_exptl_absorpt_correction_T_max  0.9347
_exptl_absorpt_correction_T_min  0.7713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SCALEPACK; Otwinowski & Minor, 1997)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_description       prism
_exptl_crystal_F_000             422
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.451
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3734
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0297
_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^)+(0.0392P)^2^+0.1770P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0785
_reflns_number_gt                3189
_reflns_number_total             3734
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ku3177sup1.cif
_cod_data_source_block           I
_cod_database_code               2020532
_cod_database_fobs_code          2020532
_shelx_estimated_absorpt_t_min   0.771
_shelx_estimated_absorpt_t_max   0.935
_shelx_hkl_checksum              3732
_shelx_res_checksum              57252