Four 3D Cd(II)-Based Metal Organic Hybrids with Different N,N′-Donor Spacers: Syntheses, Characterizations, and Selective Gas Adsorption Properties
Bhattacharya, Biswajit; Dey, Rajdip; Pachfule, Pradip; Banerjee, Rahul; Ghoshal, Debajyoti; Crystal Growth & Design 13 (2013) 731–; doi:10.1021/cg3014464

data_4507275
_publ_section_title
;
 Four 3D Cd(II)-Based Metal Organic Hybrids with Different
 N,N&#x2032;-Donor Spacers: Syntheses, Characterizations, and Selective
 Gas Adsorption Properties
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              731
_journal_paper_doi               10.1021/cg3014464
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C14 H16 Cd N4 O6'
_chemical_formula_weight         448.71
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.464(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.709(3)
_cell_length_b                   11.5985(12)
_cell_length_c                   14.2484(15)
_cell_measurement_temperature    293(2)
_cell_volume                     3971.2(8)
_computing_cell_refinement       'SMART APEX II'
_computing_data_collection       'SMART APEX II (Bruker,2010)'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_molecular_graphics    'Ortep-3v2 for windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30110
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    1.133
_exptl_absorpt_correction_T_max  0.9024
_exptl_absorpt_correction_T_min  0.8124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'XPREP' - A PROGRAM DATA PREPARATION & RECIPROCAL 
SPACE EXPLORATION,
Bruker Analytical X-ray Systems, 1997
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         4482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0779P)^2^+3.0881P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1184
_reflns_number_gt                4016
_reflns_number_total             4482
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cg3014464_si_002.cif
_cod_data_source_block           complex2
_cod_original_cell_volume        3971.1(8)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4507275