Tuning the Dimensionality of Inorganic Connectivity in Barium Coordination Polymers via Biphenyl Carboxylic Acid Ligands
Foo, Maw Lin; Horike, Satoshi; Duan, Jingui; Chen, Wenqian; Kitagawa, Susumu; Crystal Growth & Design 13 (2013) 2965–; doi:10.1021/cg4003803

data_4510642
_publ_section_title
;
 Tuning the Dimensionality of Inorganic Connectivity in Barium
 Coordination Polymers via Biphenyl Carboxylic Acid Ligands
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2965
_journal_paper_doi               10.1021/cg4003803
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C16 H9.5 Ba1.5 N0.5 O8.5'
_chemical_formula_weight         550.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           122
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
         
2013-02-22 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   25.984(3)
_cell_length_b                   25.984(3)
_cell_length_c                   13.9986(15)
_cell_measurement_temperature    223(2)
_cell_volume                     9451.4(18)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0127
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            35034
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    2.531
_exptl_absorpt_correction_T_max  0.9055
_exptl_absorpt_correction_T_min  0.5173
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             4176
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.472
_refine_diff_density_min         -1.404
_refine_diff_density_rms         0.295
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.244
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         4890
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.243
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0995P)^2^+25.9615P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1483
_reflns_number_gt                4881
_reflns_number_total             4890
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg4003803_si_002.cif
_cod_data_source_block           BaBPTC
_cod_original_cell_volume        9451.6(18)
_cod_original_sg_symbol_H-M      I-42d
_cod_original_formula_sum        'C16 H9.50 Ba1.50 N0.50 O8.50'
_cod_database_code               4510642