A crystal engineering rationale in designing a CdII coordination polymer based metallogel derived from a C3 symmetric tris-amide-tris-carboxylate ligand
Banerjee, Subhabrata; Adarsh, N. N.; Dastidar, Parthasarathi; Soft Matter 8 (2012) 7623–; doi:10.1039/c2sm25717c

data_1515347
_publ_section_title
;
 A crystal engineering rationale in designing a CdII coordination polymer
 based metallogel derived from a C3 symmetric tris-amide-tris-carboxylate
 ligand
;
_journal_issue                   29
_journal_name_full               'Soft Matter'
_journal_page_first              7623
_journal_paper_doi               10.1039/c2sm25717c
_journal_volume                  8
_journal_year                    2012
_chemical_formula_sum            'C30 H46 Cd N3 O23'
_chemical_formula_weight         929.10
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-05-21 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.700(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.9224(13)
_cell_length_b                   26.390(2)
_cell_length_c                   9.0841(7)
_cell_measurement_temperature    298(2)
_cell_volume                     4235.1(6)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury 2.3'
_computing_publication_material  Shelxl-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'omega scan'
_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  0.0656
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            23677
_diffrn_reflns_theta_full        19.75
_diffrn_reflns_theta_max         19.75
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_T_max  0.9206
_exptl_absorpt_correction_T_min  0.8310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1916
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         3803
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0437
_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^)+(0.0515P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.1023
_reflns_number_gt                3109
_reflns_number_total             3803
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sm25717c.txt
_cod_data_source_block           pdann
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1515347