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_4348374
_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_moiety         'C34 H31 Co1.50 N4 O7 S'
_chemical_formula_sum            'C68 H62 Co3 N8 O14 S2'
_chemical_formula_weight         1456.16
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2014-05-18 deposited with the CCDC.
2014-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                81.495(4)
_cell_angle_beta                 83.114(4)
_cell_angle_gamma                72.479(5)
_cell_formula_units_Z            1
_cell_length_a                   10.6094(6)
_cell_length_b                   11.9098(6)
_cell_length_c                   14.7412(7)
_cell_measurement_reflns_used    3175
_cell_measurement_temperature    331(2)
_cell_measurement_theta_max      28.2250
_cell_measurement_theta_min      3.5130
_cell_volume                     1751.07(16)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.13 (release 29-11-2007 CrysAlis171 .NET)
(compiled Nov 29 2007,17:23:28)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.13 (release 29-11-2007 CrysAlis171 .NET)
(compiled Nov 29 2007,17:23:28)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.13 (release 29-11-2007 CrysAlis171 .NET)
(compiled Nov 29 2007,17:23:28)
;
_computing_molecular_graphics
;ORTEPIII (Farrugia, 1997)
WINGX-32 (Farrugia, 1999)
;
_computing_publication_material  'enCIFer 1.0 (CCDC, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_diffrn_ambient_temperature      331(2)
_diffrn_detector_area_resol_mean 16.0774
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       /w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0746
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.849
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12842
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.841
_diffrn_reflns_theta_min         3.316
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.830
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark pink'
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             751
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         7787
_refine_ls_number_restraints     232
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0482
_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^)+(0.0300P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0966
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5378
_reflns_number_total             7787
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4qi00201f2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        1751.07(17)
_cod_database_code               4348374
_shelxl_version_number           2014-1
_shelx_res_checksum              92348
_shelx_hkl_checksum              48330