Reversible solid state structural transformation of a polyhapto lead(ii) polymeric chain to a tetrahapto lead(ii) two-dimensional network by thermal dehydration with no change in nanoplate morphology
Akhbari, Kamran; Morsali, Ali; CrystEngComm 13 (2011) 2047–; doi:10.1039/c0ce00404a

data_7210485
_publ_section_title
;
 Reversible solid state structural transformation of a polyhapto lead(ii)
 polymeric chain to a tetrahapto lead(ii) two-dimensional network by
 thermal dehydration with no change in nanoplate morphology
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              2047
_journal_paper_doi               10.1039/c0ce00404a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C6 H4 Br N O2 Pb'
_chemical_formula_weight         409.20
_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                 91.037(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.695(4)
_cell_length_b                   17.175(6)
_cell_length_c                   7.861(3)
_cell_measurement_reflns_used    2309
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.33
_cell_measurement_theta_min      2.37
_cell_volume                     1578.7(10)
_computing_cell_refinement       'Apex2 v2.1-4'
_computing_data_collection       'Apex2 v2.1-4 (Bruker, 2007)'
_computing_data_reduction        'Apex2 v2.1-4'
_computing_molecular_graphics    'SHELXTL 6.14'
_computing_publication_material  'SHELXTL 6.14'
_computing_structure_refinement  'SHELXTL 6.14'
_computing_structure_solution    'SHELXTL 6.14 (Bruker, 2000-2003)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_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  0.0748
_diffrn_reflns_av_sigmaI/netI    0.0730
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6336
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    26.379
_exptl_absorpt_correction_T_max  0.348
_exptl_absorpt_correction_T_min  0.048
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2007)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    3.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         10.377
_refine_diff_density_min         -7.399
_refine_diff_density_rms         0.880
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1932
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_gt           0.0972
_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^)+(0.1945P)^2^+76.0958P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2662
_refine_ls_wR_factor_ref         0.2907
_reflns_number_gt                1524
_reflns_number_total             1932
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c0ce00404a.txt
_cod_data_source_block           07mz516m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1578.7(9)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7210485