Four novel metal coordination polymers directed by 1,1′-dibutyl-4,4′-bipyridinium dibromide (BBP) and their framework dependent luminescent properties
Yue, Jun-Ming; Niu, Yun-Yin; Zhang, Bing; Ng, Seik-Weng; Hou, Hong-Wei; CrystEngComm 13 (2011) 2571–; doi:10.1039/c0ce00854k

data_7205830
_publ_section_title
;
 Four novel metal coordination polymers directed by
 1,1&#x2032;-dibutyl-4,4&#x2032;-bipyridinium dibromide (BBP) and their
 framework dependent luminescent properties
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              2571
_journal_paper_doi               10.1039/c0ce00854k
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         '5(C18 H26 N2), I22 Pb6, 2(C3 H7 N O)'
_chemical_formula_sum            'C96 H144 I22 N12 O2 Pb6'
_chemical_formula_weight         5533.17
_chemical_name_systematic
;
?
;
_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                 100.383(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.7586(10)
_cell_length_b                   13.6737(9)
_cell_length_c                   33.957(2)
_cell_measurement_reflns_used    3610
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.01
_cell_measurement_theta_min      2.20
_cell_volume                     7197.2(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0761
_diffrn_reflns_av_sigmaI/netI    0.0903
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            45805
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    11.753
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4956
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.207
_refine_diff_density_min         -1.783
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         14112
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.1310
_refine_ls_R_factor_gt           0.0596
_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^)+(0.0710P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1585
_reflns_number_gt                7401
_reflns_number_total             14112
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00854k.txt
_cod_data_source_block           100426dm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        7197.1(8)
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7205830