A 2-D coordination polymer incorporating cobalt(ii), 2-sulfoterephthalate and the flexible bridging ligand 1,3-di(4-pyridyl)propane
Datta, Amitabha; Das, Kuheli; Massera, Chiara; Clegg, Jack K.; Pfrunder, Michael C.; Garribba, Eugenio; Huang, Jui-Hsien; Sinha, Chittaranjan; Maji, Tapas Kumar; Akitsu, Takashiro; Orita, Shingo; Inorganic Chemistry Frontiers 2 (2015) 157–; doi:10.1039/C4QI00201F

data_4348373
_publ_section_title
;
 A 2-D coordination polymer incorporating cobalt(ii), 2-sulfoterephthalate
 and the flexible bridging ligand 1,3-di(4-pyridyl)propane
;
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              157
_journal_paper_doi               10.1039/C4QI00201F
_journal_volume                  2
_journal_year                    2015
_chemical_formula_sum            'C68 H66 Co3 N8 O16 S2'
_chemical_formula_weight         1492.20
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-04-29 deposited with the CCDC.
2014-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                80.973(6)
_cell_angle_beta                 83.402(6)
_cell_angle_gamma                73.213(5)
_cell_formula_units_Z            1
_cell_length_a                   10.616(5)
_cell_length_b                   11.949(4)
_cell_length_c                   14.908(6)
_cell_measurement_reflns_used    659
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.90
_cell_measurement_theta_min      1.39
_cell_volume                     1783.2(13)
_computing_cell_refinement       'APEX-II (2008)'
_computing_data_collection       'APEX-II (2008)'
_computing_data_reduction        'SAINT (2008)'
_computing_structure_refinement
'SHELXL-97(Sheldrick,2008,Acta Cryst.A64,112)'
_computing_structure_solution    'SIR97 (Giacovazzo and co., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0666
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28971
_diffrn_reflns_theta_full        30.90
_diffrn_reflns_theta_max         30.90
_diffrn_reflns_theta_min         1.39
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker Apex-II SADABS'
_exptl_crystal_colour            'dark pink'
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             771
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.893
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         10960
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0476
_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^)+(0.0704P)^2^+0.1155P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1459
_reflns_number_gt                7740
_reflns_number_total             10960
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4qi00201f2.cif
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4348373