Alkali-Metal-Templated Assemblies of New 3D Lead(II) Tetrachloroterephthalate Coordination Frameworks
Chen, Sheng-Chun; Zhang, Zhi-Hui; Zhou, Yong-Sheng; Zhou, Wei-You; Li, Yi-Zhi; He, Ming-Yang; Chen, Qun; Du, Miao; Crystal Growth & Design 11 (2011) 4190–; doi:10.1021/cg200785g

data_4501148
_publ_section_title
;
 Alkali-Metal-Templated Assemblies of New 3D Lead(II)
 Tetrachloroterephthalate Coordination Frameworks
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4190
_journal_paper_doi               10.1021/cg200785g
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C25 H21 Cl8 N3 O11 Pb2'
_chemical_formula_weight         1237.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 105.9980(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4348(7)
_cell_length_b                   19.3313(12)
_cell_length_c                   18.8959(14)
_cell_measurement_temperature    296(2)
_cell_volume                     3664.0(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.0521
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            77552
_diffrn_reflns_theta_full        32.91
_diffrn_reflns_theta_max         32.91
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    9.819
_exptl_absorpt_correction_T_max  0.2016
_exptl_absorpt_correction_T_min  0.1845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_refine_diff_density_max         2.177
_refine_diff_density_min         -1.799
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         13293
_refine_ls_number_restraints     131
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0292P)^2^+6.0584P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0804
_reflns_number_gt                9404
_reflns_number_total             13293
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200785g_si_001.cif
_cod_data_source_block           xyh
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4501148