Zinc halide template effects on the construction of [1 + 1] flexible Schiff-base macrocyclic complexes having pendant-armed dialdehyde components.
Chen, Hui-Qing; Zhang, Kun; Jin, Chao; Huang, Wei; Dalton transactions (Cambridge, England : 2003) 43 (2014) 8486–8492; doi:10.1039/c4dt00605d

data_7030101
_publ_section_title
;
 Zinc halide template effects on the construction of [1 + 1] flexible
 Schiff-base macrocyclic complexes having pendant-armed dialdehyde
 components.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8486
_journal_page_last               8492
_journal_paper_doi               10.1039/c4dt00605d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C25 H31 Br2 Cl2 N3 O2 Zn'
_chemical_formula_sum            'C25 H31 Br2 Cl2 N3 O2 Zn'
_chemical_formula_weight         701.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.269(3)
_cell_length_b                   13.851(3)
_cell_length_c                   19.379(5)
_cell_measurement_reflns_used    3090
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      19.102
_cell_measurement_theta_min      2.220
_cell_volume                     3293.2(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0589
_diffrn_reflns_av_unetI/netI     0.0804
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22590
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    3.358
_exptl_absorpt_correction_T_max  0.7300
_exptl_absorpt_correction_T_min  0.7300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.076(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         6129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.920
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0389
_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^)+(0.0901P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0879
_reflns_number_gt                4055
_reflns_number_total             6129
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00605d2.cif
_cod_data_source_block           3a
_cod_depositor_comments
'Adding full bibliography for 7030099--7030105.cif.'
_cod_original_cell_volume        3293.5(14)
_cod_database_code               7030101