Two 3D metal‒organic frameworks of Cd(ii): modulation of structures and porous properties based on linker functionalities
Haldar, Ritesh; Bonakala, Satyanarayana; Kanoo, Prakash; Balasubramanian, Sundaram; Maji, Tapas Kumar; CrystEngComm 16 (2014) 4877–; doi:10.1039/c4ce00190g

data_7216430
_publ_section_title
;
 Two 3D metal--organic frameworks of Cd(ii): modulation of structures and
 porous properties based on linker functionalities
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              4877
_journal_paper_doi               10.1039/c4ce00190g
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C30 H27 Cd2 N4 O9'
_chemical_formula_weight         812.36
_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                 111.3990(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.3552(6)
_cell_length_b                   16.0035(6)
_cell_length_c                   12.1024(5)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.28
_cell_volume                     2949.3(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker,2000)'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_molecular_graphics    'Mercury 1.4.1'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0561
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19039
_diffrn_reflns_theta_full        27.28
_diffrn_reflns_theta_max         27.28
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    1.504
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_correction_T_min  0.6610
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1612
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         3316
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0189P)^2^+13.5659P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0682
_reflns_number_gt                2817
_reflns_number_total             3316
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4ce00190g2.cif
_cod_data_source_block           compound1
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7216430