Self-Assembled Molecular Complexes and Coordination Polymers of CdII, Hexamine, and Monocarboxylates: Structural Analysis and Theoretical Studies of Supramolecular Interactions
Hazra, Shantanu; Sarkar, Biswarup; Naiya, Subrata; Drew, Michael G. B.; Frontera, Antonio; Escudero, Daniel; Ghosh, Ashutosh; Crystal Growth & Design 10 (2010) 1677–; doi:10.1021/cg901245z

data_4502459
_publ_section_title
;
 Self-Assembled Molecular Complexes and Coordination Polymers of CdII,
 Hexamine, and Monocarboxylates: Structural Analysis and Theoretical
 Studies of Supramolecular Interactions
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1677
_journal_paper_doi               10.1021/cg901245z
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C54 H78 Cd3 N8 O24'
_chemical_formula_weight         1560.44
_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
_cell_angle_alpha                79.968(2)
_cell_angle_beta                 84.832(2)
_cell_angle_gamma                68.813(2)
_cell_formula_units_Z            1
_cell_length_a                   10.0877(9)
_cell_length_b                   13.1379(12)
_cell_length_c                   13.3299(11)
_cell_measurement_reflns_used    17945
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      1.55
_cell_volume                     1621.3(2)
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_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  0.0593
_diffrn_reflns_av_sigmaI/netI    0.0814
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17945
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    1.058
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             794
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.384
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         7246
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
_refine_ls_weighting_details 
  w=1/[\s^2^(Fo^2^)+(0.0552P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1130
_reflns_number_gt                5129
_reflns_number_total             7246
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg901245z_si_002.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C54 H78 Cd3 N8 O24   '
_cod_database_code               4502459