Distinguishable Zn(ii) and Pb(ii) template effects on forming pendant-armed Schiff-base macrocyclic complexes including a remarkable Pb(ii)-π macrocyclic complex.
Zhang, Kun; Geng, Jiao; Jin, Chao; Huang, Wei; Dalton transactions (Cambridge, England : 2003) 43 (2014) 15351–15358; doi:10.1039/c4dt01927j

data_7031989
_publ_section_title
;
 Distinguishable Zn(ii) and Pb(ii) template effects on forming
 pendant-armed Schiff-base macrocyclic complexes including a remarkable
 Pb(ii)-\p macrocyclic complex.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15351
_journal_page_last               15358
_journal_paper_doi               10.1039/c4dt01927j
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C54 H58 Cl4 N2 O12 Zn2'
_chemical_formula_sum            'C54 H58 Cl4 N2 O12 Zn2'
_chemical_formula_weight         1199.60
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 112.50(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.255(7)
_cell_length_b                   15.508(9)
_cell_length_c                   17.377(9)
_cell_measurement_reflns_used    1355
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.812
_cell_measurement_theta_min      2.627
_cell_volume                     2802(3)
_computing_cell_refinement       'SMART APEX2 V2011.4-1'
_computing_data_collection       'SMART (BRUKER 2000)'
_computing_data_reduction        'SAINT V6.02A (BRUKER 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL V6.10 (BRUKER 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.1164
_diffrn_reflns_av_unetI/netI     0.2088
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15461
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.108
_exptl_absorpt_correction_T_max  0.8973
_exptl_absorpt_correction_T_min  0.8973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.879
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4843
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.879
_refine_ls_R_factor_all          0.2268
_refine_ls_R_factor_gt           0.0761
_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^)+(0.0606P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1776
_reflns_number_gt                1811
_reflns_number_total             4843
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01927j2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7031985--7031989.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               7031989