Heterometallic coordination polymers: syntheses, structures and heterogeneous catalytic applications
Bansal, Deepak; Pandey, Saurabh; Hundal, Geeta; Gupta, Rajeev; New J. Chem. 39 (2015) 9772–; doi:10.1039/C5NJ01223F

data_7055141
_publ_section_title
;
 Heterometallic coordination polymers: syntheses, structures and
 heterogeneous catalytic applications
;
_journal_issue                   12
_journal_name_full               'New J. Chem.'
_journal_page_first              9772
_journal_paper_doi               10.1039/C5NJ01223F
_journal_volume                  39
_journal_year                    2015
_chemical_formula_moiety         'C26 H22 Co N10 O6 S4 Zn, Cl O4'
_chemical_formula_sum            'C26 H22 Cl Co N10 O10 S4 Zn'
_chemical_formula_weight         922.59
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-08-26 deposited with the CCDC.
2015-10-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.380(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.106(5)
_cell_length_b                   29.674(3)
_cell_length_c                   16.658(4)
_cell_measurement_reflns_used    7006
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.90
_cell_measurement_theta_min      2.9
_cell_volume                     7961(3)
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    'SHELXLTL (Sheldrick, 2008)'
_computing_publication_material  SHELXLTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_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  0.0851
_diffrn_reflns_av_sigmaI/netI    0.0948
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28735
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    1.358
_exptl_absorpt_correction_T_max  0.8003
_exptl_absorpt_correction_T_min  0.7616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   constr
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             3728
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_platon_squeeze_details
;
SQEEZE shows removal of molecules of water and 1-1.5 molecules
of DMF at various points in the unit cell.
;
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         7005
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0716
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1014P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1787
_refine_ls_wR_factor_ref         0.2021
_reflns_number_gt                4439
_reflns_number_total             7006
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj01223f2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7055138--7055141.cif.'
_cod_original_sg_symbol_Hall     '-C 2yc (x+z,y,-x)'
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7055141