Fixation of atmospheric carbon dioxide by a cadmium(ii) macrocyclic complex
Janzen, Daron E.; Botros, Maikel E.; VanDerveer, Donald G.; Grant, Gregory J.; Dalton Transactions  (2007) 5316–; doi:10.1039/b711187h

data_7006255
_publ_section_title
;
 Fixation of atmospheric carbon dioxide by a cadmium(ii) macrocyclic
 complex
;
_journal_issue                   45
_journal_name_full               'Dalton Transactions'
_journal_page_first              5316
_journal_paper_doi               10.1039/b711187h
_journal_year                    2007
_chemical_formula_moiety
'2(C37 H78 Cd3 N6 O15), 8(Cl O4), 4(C2 H3 N), H2 O'
_chemical_formula_sum            'C82 H170 Cd6 Cl8 N16 O63'
_chemical_formula_weight         3346.34
_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                92.93(3)
_cell_angle_beta                 96.77(3)
_cell_angle_gamma                117.74(3)
_cell_formula_units_Z            1
_cell_length_a                   12.627(3)
_cell_length_b                   13.415(3)
_cell_length_c                   21.981(4)
_cell_measurement_reflns_used    13815
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      26.0212
_cell_measurement_theta_min      2.5619
_cell_volume                     3248.6(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      163(2)
_diffrn_detector_area_resol_mean 14.6199
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28278
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    1.229
_exptl_absorpt_correction_T_max  0.9299
_exptl_absorpt_correction_T_min  0.5514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'REQAB, subroutine of CrystalClear, Rigaku/MSC, The Woodlands, TX, 1999.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1702
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.265
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     788
_refine_ls_number_reflns         12649
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0498
_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^)+(0.0625P)^2^+6.0941P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1262
_reflns_number_gt                10006
_reflns_number_total             12649
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b711187h.txt
_cod_data_source_block           cd18o4n2
_cod_original_cell_volume        3248.4(16)
_cod_database_code               7006255