Organized assemblies of lead(ii) complexes of a tetraiminodiphenol macrocyclic ligand: manifestation of weak metal‒anion interactions and the directional influence of anions
Dutta, Bula; Adhikary, Bibhutosh; Bag, Pradip; Flörke, Ulrich; Nag, Kamalaksha; Journal of the Chemical Society, Dalton Transactions  (2002) 2760–; doi:10.1039/b201608g

data_7011562
_publ_section_title
;
 Organized assemblies of lead(ii) complexes of a tetraiminodiphenol
 macrocyclic ligand: manifestation of weak metal--anion interactions
 and the directional influence of anions
;
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2760
_journal_paper_doi               10.1039/b201608g
_journal_year                    2002
_chemical_formula_moiety         '(C24 H26 N4 O2 Pb2)(N O3)2'
_chemical_formula_sum            'C24 H26 N6 O8 Pb2'
_chemical_formula_weight         940.89
_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                95.30(1)
_cell_angle_beta                 91.00(1)
_cell_angle_gamma                92.69(1)
_cell_formula_units_Z            2
_cell_length_a                   7.582(1)
_cell_length_b                   9.531(1)
_cell_length_c                   18.285(2)
_cell_measurement_reflns_used    31
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      16.961
_cell_measurement_theta_min      7.809
_cell_volume                     1313.9(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Bruker P4'
_diffrn_measurement_method       '\w 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  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7234
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        13
_diffrn_standards_interval_count 397
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    12.858
_exptl_absorpt_correction_T_max  0.779
_exptl_absorpt_correction_T_min  0.508
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.871
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.293
_refine_ls_extinction_coef       0.0022(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         6010
_refine_ls_number_restraints     570
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0450
_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^)+(0.0734P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1150
_reflns_number_gt                4626
_reflns_number_total             6010
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b201608g.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7011562