Two-fold interpenetrating btc based cobaltous coordination polymer: A promising catalyst for solvent free oxidation of 1-hexene
Sanchay J. Bora; Rima Paul; Mithun Nandi; Pradip K. Bhattacharyya; Journal of Solid State Chemistry 256 (2017) 38–44; doi:10.1016/j.jssc.2017.08.034

data_1560255
_publ_section_title
;
 Two-fold interpenetrating btc based cobaltous coordination polymer: A
 promising catalyst for solvent free oxidation of 1-hexene
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              38
_journal_page_last               44
_journal_paper_doi               10.1016/j.jssc.2017.08.034
_journal_volume                  256
_journal_year                    2017
_chemical_formula_moiety         'C29 H35 Co1.50 N8 O6'
_chemical_formula_sum            'C29 H35 Co1.5 N8 O6'
_chemical_formula_weight         680.05
_chemical_name_common            'Co(II)-btc-dmp polymer'
_chemical_name_systematic
;
Poly[octakis(3,5-dimethylpyrazole)bis
(benzene 1,3,5-tricarboxylato)tricobalt(II)]
;
_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
_cell_angle_alpha                77.576(14)
_cell_angle_beta                 76.453(13)
_cell_angle_gamma                89.893(13)
_cell_formula_units_Z            4
_cell_length_a                   9.243(2)
_cell_length_b                   18.985(5)
_cell_length_c                   19.661(5)
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.68
_cell_measurement_theta_min      2.47
_cell_volume                     3271.3(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0948
_diffrn_reflns_av_sigmaI/netI    0.1718
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            60001
_diffrn_reflns_theta_full        30.09
_diffrn_reflns_theta_max         30.09
_diffrn_reflns_theta_min         1.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_T_max  0.9150
_exptl_absorpt_correction_T_min  0.8086
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1414
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       0.0020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     822
_refine_ls_number_reflns         18732
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.1351
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0668P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1404
_reflns_number_gt                10528
_reflns_number_total             18732
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            JSSC-2017-256-38.cif
_cod_data_source_block           sjb01_0m
_cod_original_cell_volume        3271.2(15)
_cod_original_formula_sum        'C29 H35 Co1.50 N8 O6'
_cod_database_code               1560255