Coordination Polymers with Tetrafluoroterephthalate as Bridging Ligand
Seidel, Christiane; Ahlers, Ruth; Ruschewitz, Uwe; Crystal Growth & Design 11 (2011) 5053–; doi:10.1021/cg200974h

data_4501252
_publ_section_title
;
 Coordination Polymers with Tetrafluoroterephthalate as Bridging Ligand
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5053
_journal_paper_doi               10.1021/cg200974h
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         '2(C8 H6 F4 O7 Pb), O'
_chemical_formula_sum            'C16 H14 F8 O15 Pb2'
_chemical_formula_weight         1012.65
_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                76.527(12)
_cell_angle_beta                 73.958(12)
_cell_angle_gamma                68.095(11)
_cell_formula_units_Z            1
_cell_length_a                   7.3534(11)
_cell_length_b                   8.8387(13)
_cell_length_c                   10.4471(16)
_cell_measurement_reflns_used    3335
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      59.53
_cell_measurement_theta_min      2.29
_cell_volume                     598.99(17)
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       '\f 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  0.0656
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11636
_diffrn_reflns_theta_full        29.60
_diffrn_reflns_theta_max         29.60
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.173
_exptl_absorpt_correction_T_max  0.2613
_exptl_absorpt_correction_T_min  0.0895
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
(X-RED; Stoe & Cie, 2001; the crystal shape was optimized by 
X-SHAPE; Stoe & Cie, 1999) 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.807
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             466
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.352
_refine_diff_density_min         -1.835
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       0.0193(7)
_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   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         3335
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0245
_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^)+(0.0213P)^2^+0.3429P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0488
_refine_ls_wR_factor_ref         0.0513
_reflns_number_gt                2899
_reflns_number_total             3335
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200974h_si_004.cif
_cod_data_source_block           cs038a
_cod_original_cell_volume        598.99(16)
_cod_database_code               4501252