Alteration of Molecular Conformations, Coordination Modes, and Architectures for a Novel 3,8-Diimidazol-1,10-phenanthroline Compound in the Construction of Cadmium(II) and Zinc(II) Homochiral Coordination Polymers Involving an Auxiliary Chiral Camphorate Ligand
Li Wang; Wei You; Wei Huang; Cheng Wang; Xiao-Zeng You; Inorganic Chemistry 48 (2009) 4295–4305; doi:10.1021/ic802445q

data_4302117
_publ_section_title
;
Alteration of Molecular Conformations, Coordination Modes, and
Architectures for a Novel 3,8-Diimidazol-1,10-phenanthroline Compound in
the Construction of Cadmium(II) and Zinc(II) Homochiral Coordination
Polymers Involving an Auxiliary Chiral Camphorate Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4295
_journal_page_last               4305
_journal_paper_doi               10.1021/ic802445q
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C18 H12 N6, 2(H2 O)'
_chemical_formula_sum            'C18 H16 N6 O2'
_chemical_formula_weight         348.37
_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                87.277(2)
_cell_angle_beta                 81.357(1)
_cell_angle_gamma                73.104(2)
_cell_formula_units_Z            2
_cell_length_a                   7.1935(10)
_cell_length_b                   8.4279(11)
_cell_length_c                   14.0808(19)
_cell_measurement_reflns_used    665
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      23.444
_cell_measurement_theta_min      2.913
_cell_volume                     807.53(19)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0840
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4134
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.9912
_exptl_absorpt_correction_T_min  0.9862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.783
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2816
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.783
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0404P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.1067
_reflns_number_gt                1297
_reflns_number_total             2816
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802445q_si_003.cif
_cod_data_source_block           a
_cod_database_code               4302117