Influence of the Pendant Arm, Halide, and Solvent on High-Efficient-Tuning [1 + 1] and [2 + 2] Schiff-Base Macrocyclic Complexes via a Zinc-Ion Template.
Zhang, Kun; Qian, Huifen; Zhang, Lei; Huang, Wei; Inorganic chemistry 54 (2015) 675–681; doi:10.1021/ic502642q

data_4342025
_publ_section_title
;
 Influence of the Pendant Arm, Halide, and Solvent on
 High-Efficient-Tuning [1 + 1] and [2 + 2] Schiff-Base Macrocyclic
 Complexes via a Zinc-Ion Template.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              675
_journal_page_last               681
_journal_paper_doi               10.1021/ic502642q
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety
'2(C54 H51 Cl5 N6 O7 Zn3), C H3, 2(H2 O), H O, 2(Cl)'
_chemical_formula_sum            'C54.5 H55 Cl6 N6 O8.5 Zn3'
_chemical_formula_weight         1338.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 108.593(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.113(3)
_cell_length_b                   25.387(3)
_cell_length_c                   27.136(5)
_cell_measurement_reflns_used    2166
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      17.237
_cell_measurement_theta_min      2.254
_cell_volume                     11827(3)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0980
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_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            32485
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.536
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            'yellow green'
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5472
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         10429
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.1545
_refine_ls_R_factor_gt           0.0653
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0719P)^2^+1.2890P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1715
_reflns_number_gt                4892
_reflns_number_total             10429
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502642q_si_002.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4342021--4342026.cif.
;
_cod_original_cell_volume        11826(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C54.50 H55 Cl6 N6 O8.50 Zn3'
_cod_database_code               4342025