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_7055139
_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 Cd Co N10 O4 S4, Cl O4, C H4 O'
_chemical_formula_sum            'C27 H26 Cd Cl Co N10 O9 S4'
_chemical_formula_weight         969.60
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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
;
2015-09-24 deposited with the CCDC.
2015-10-05 downloaded from the CCDC.
;
_cell_angle_alpha                70.636(3)
_cell_angle_beta                 86.729(3)
_cell_angle_gamma                89.399(2)
_cell_formula_units_Z            2
_cell_length_a                   9.488(6)
_cell_length_b                   12.563(8)
_cell_length_c                   16.137(9)
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.66
_cell_measurement_theta_min      2.51
_cell_volume                     1811.7(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR-92(Altomare et al., 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31085
_diffrn_reflns_theta_full        27.77
_diffrn_reflns_theta_max         27.77
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    1.414
_exptl_absorpt_correction_T_max  0.8833
_exptl_absorpt_correction_T_min  0.7849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 - Bruker AXS area detector scaling and 
absorption correction 
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         3.707
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         8416
_refine_ls_number_restraints     175
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0426
_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^)+(0.0723P)^2^+1.7841P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1201
_reflns_number_gt                7174
_reflns_number_total             8416
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj01223f2.cif
_cod_data_source_block           HCP3
_cod_depositor_comments
'Adding full bibliography for 7055138--7055141.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7055139