Base-Induced Self-Assembly for One-Dimensional Coordination Polymers via Chiral Pendant-Armed Schiff Base Mononuclear Pb(II) Macrocycles.
Zhang, Kun; Jin, Chao; Sun, Yuchen; Chang, Feifan; Huang, Wei; Inorganic chemistry 53 (2014) 7803–; doi:10.1021/ic5008846

data_4340493
_publ_section_title
;
 Base-Induced Self-Assembly for One-Dimensional Coordination Polymers via
 Chiral Pendant-Armed Schiff Base Mononuclear Pb(II) Macrocycles.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7803
_journal_paper_doi               10.1021/ic5008846
_journal_volume                  53
_journal_year                    2014
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C27 H27 Cl2 N5 O8 Pb'
_chemical_formula_sum            'C27 H27 Cl2 N5 O8 Pb'
_chemical_formula_weight         827.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 92.7730(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.5675(8)
_cell_length_b                   12.4531(9)
_cell_length_c                   10.6929(8)
_cell_measurement_reflns_used    3035
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      24.095
_cell_measurement_theta_min      2.512
_cell_volume                     1405.52(18)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9414
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.253
_exptl_absorpt_correction_T_max  0.5736
_exptl_absorpt_correction_T_min  0.5736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.956
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.537
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.121
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.022(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         5377
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0357
_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^)+(0.0424P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0823
_reflns_number_gt                4526
_reflns_number_total             5377
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5008846_si_002.cif
_cod_data_source_block           R-1
_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/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4340493--4340494.cif.
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4340493