Cadmium dicarboxylate coordination polymers incorporating a long-spanning organodiimine: in situ alkene isomerization and an unprecedented chiral 658 two-dimensional network
Martin, David P.; Supkowski, Ronald M.; LaDuca, Robert L.; Dalton Transactions  (2009) 514–520; doi:10.1039/b812265b

data_7000318
_publ_section_title
;
 Cadmium dicarboxylate coordination polymers incorporating a
 long-spanning organodiimine: in situ alkene isomerization and an
 unprecedented chiral 658 two-dimensional network
;
_journal_issue                   3
_journal_name_full               'Dalton Transactions'
_journal_page_first              514
_journal_page_last               520
_journal_paper_doi               10.1039/b812265b
_journal_year                    2009
_chemical_formula_sum            'C20 H30 Cd N4 O8'
_chemical_formula_weight         566.88
_chemical_name_systematic
;
?
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 100.97(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.044(3)
_cell_length_b                   13.615(4)
_cell_length_c                   10.092(4)
_cell_measurement_reflns_used    13362
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.29
_cell_volume                     1220.0(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.941
_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  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13362
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.14
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    0.945
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2810
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0295P)^2^+0.2406P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0628
_reflns_number_gt                2089
_reflns_number_total             2810
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b812265b.txt
_cod_data_source_block           mono
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7000318