A new set of Cd(ii)-coordination polymers with mixed ligands of dicarboxylate and pyridyl substituted diaminotriazine: selective sorption towards CO2 and cationic dyes
Chand, Santanu; Elahi, Syed Meheboob; Pal, Arun; Das, Madhab C.; Dalton Trans.  (2017) –; doi:10.1039/C7DT01657C

data_7043707
_publ_section_title
;
 A new set of Cd(ii)-coordination polymers with mixed ligands of
 dicarboxylate and pyridyl substituted diaminotriazine: selective sorption
 towards CO2 and cationic dyes
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01657C
_journal_year                    2017
_chemical_formula_sum            'C38 H38 Cd2 N14 O11'
_chemical_formula_weight         1091.62
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-03-28 deposited with the CCDC.
2017-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                110.226(9)
_cell_angle_beta                 94.949(9)
_cell_angle_gamma                109.795(9)
_cell_formula_units_Z            1
_cell_length_a                   10.2875(18)
_cell_length_b                   11.4771(18)
_cell_length_c                   11.7608(17)
_cell_measurement_reflns_used    348
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.368
_cell_measurement_theta_min      2.787
_cell_volume                     1193.0(4)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45  (Bruker, 2003)'
_computing_molecular_graphics    'Diamond 2.1e'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_av_unetI/netI     0.0930
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16753
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.368
_diffrn_reflns_theta_min         2.787
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.960
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_description       block
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.818
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         5827
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0630
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0970P)^2^+1.9452P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1737
_refine_ls_wR_factor_ref         0.1916
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4172
_reflns_number_total             5827
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01657c2.cif
_cod_data_source_block           CP3
_cod_original_cell_volume        1193.0(3)
_cod_database_code               7043707
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              33431