Bimetallic Schiff base complexes: models for conjugated shape-persistent metallopolymers
Leung, Alfred C. W.; Hui, Joseph K.-H.; Chong, Jonathan H.; MacLachlan, Mark J.; Dalton Transactions  (2009) 5199–5210; doi:10.1039/b903963e

data_7001554
_publ_section_title
;
 Bimetallic Schiff base complexes: models for conjugated
 shape-persistent metallopolymers
;
_journal_issue                   26
_journal_name_full               'Dalton Transactions'
_journal_page_first              5199
_journal_page_last               5210
_journal_paper_doi               10.1039/b903963e
_journal_year                    2009
_chemical_formula_sum            'C61 H79 N4 O11 Zn2'
_chemical_formula_weight         1175.02
_chemical_name_systematic
;
?
;
_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                113.269(5)
_cell_angle_beta                 91.305(6)
_cell_angle_gamma                91.650(6)
_cell_formula_units_Z            2
_cell_length_a                   10.3632(17)
_cell_length_b                   17.347(3)
_cell_length_c                   17.738(3)
_cell_measurement_reflns_used    6990
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.0065
_cell_measurement_theta_min      2.414
_cell_volume                     2926.2(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.754
_diffrn_measured_fraction_theta_max 0.754
_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  0.0960
_diffrn_reflns_av_sigmaI/netI    0.1527
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29988
_diffrn_reflns_theta_full        26.27
_diffrn_reflns_theta_max         26.27
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             1242
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     723
_refine_ls_number_reflns         8919
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1598
_refine_ls_R_factor_gt           0.0722
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1163P)^2^+0.8003P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1627
_refine_ls_wR_factor_ref         0.2057
_reflns_number_gt                5245
_reflns_number_total             8919
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b903963e.txt
_cod_data_source_block           mm056
_cod_original_cell_volume        2926.3(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7001554