Synthesis and complexes of an N(4) Schiff-base macrocycle derived from 2,2'-iminobisbenzaldehyde.
Sanyal, Rajni; Cameron, Scott A.; Brooker, Sally; Dalton transactions (Cambridge, England : 2003) 40 (2011) 12277–12287; doi:10.1039/c1dt10730e

data_7017190
_publ_section_title
;
 Synthesis and complexes of an N(4) Schiff-base macrocycle derived from
 2,2'-iminobisbenzaldehyde.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12277
_journal_page_last               12287
_journal_paper_doi               10.1039/c1dt10730e
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C51 H53 B2 F8 N11 Zn2'
_chemical_formula_weight         1124.40
_space_group_IT_number           1
_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                96.434(8)
_cell_angle_beta                 98.583(8)
_cell_angle_gamma                116.065(7)
_cell_formula_units_Z            1
_cell_length_a                   10.3702(16)
_cell_length_b                   10.6201(18)
_cell_length_c                   12.6948(19)
_cell_measurement_reflns_used    2408
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      20.37
_cell_measurement_theta_min      2.46
_cell_volume                     1216.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Kappa APEX II area detector'
_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  0.0595
_diffrn_reflns_av_sigmaI/netI    0.1175
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19349
_diffrn_reflns_theta_full        26.55
_diffrn_reflns_theta_max         26.55
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    1.067
_exptl_absorpt_correction_T_max  0.9586
_exptl_absorpt_correction_T_min  0.8150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'triangular plate'
_exptl_crystal_F_000             578
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.547
_refine_diff_density_min         -1.125
_refine_diff_density_rms         0.136
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         9848
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0819
_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^)+(0.1305P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2008
_refine_ls_wR_factor_ref         0.2265
_reflns_number_gt                6991
_reflns_number_total             9848
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10730e.txt
_cod_data_source_block           rs45
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7017190