Discrete and polymeric complexes formed from cobalt(ii), 4,4′-bipyridine and 2-sulfoterephthalate: synthetic, crystallographic and magnetic studies
Datta, Amitabha; Massera, Chiara; Clegg, Jack K.; Aromí, Guillem; Aguilà, David; Huang, Jui-Hsien; Chuang, Sheng-Jie; CrystEngComm 17 (2015) 4502–; doi:10.1039/C5CE00713E

data_1519666
_publ_section_title
;
 Discrete and polymeric complexes formed from cobalt(ii),
 4,4&#x2032;-bipyridine and 2-sulfoterephthalate: synthetic,
 crystallographic and magnetic studies
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4502
_journal_paper_doi               10.1039/C5CE00713E
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C26 H26 Co3 N2 O20 S2'
_chemical_formula_weight         927.40
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-11-28 deposited with the CCDC.
2015-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 130.447(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.2378(11)
_cell_length_b                   8.6872(4)
_cell_length_c                   18.8139(8)
_cell_measurement_reflns_used    4356
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      20.04
_cell_measurement_theta_min      2.12
_cell_volume                     3139.1(3)
_computing_cell_refinement       'APEX-II (2008)'
_computing_data_collection       'APEX-II (2008)'
_computing_data_reduction        'SAINT (2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD area-detector'
_diffrn_measurement_method       omega-scan
_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  0.0665
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10608
_diffrn_reflns_theta_full        20.04
_diffrn_reflns_theta_max         20.04
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    1.797
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_correction_T_min  0.6030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker Apex-II SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1876
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         1468
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0432P)^2^+41.5614P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1246
_reflns_number_gt                1253
_reflns_number_total             1468
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00713e2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 1519665--1519669.cif.'
_cod_original_cell_volume        3139.0(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1519666