Syntheses, structures and luminescence properties of novel metal‒organic frameworks based on zinc(ii), cadmium(ii) or lead(ii) and a 2,2′-dimethoxy-functionalised biphenyl linker
Lestari, Witri Wahyu; Lönnecke, Peter; Sárosi, Menyhárt B.; Streit, Huayna Cerqueira; Adlung, Matthias; Wickleder, Claudia; Handke, Marcel; Einicke, Wolf-Dietrich; Gläser, Roger; Hey-Hawkins, Evamarie; CrystEngComm 15 (2013) 3874–; doi:10.1039/c3ce40179k

data_7209777
_publ_section_title
;
 Syntheses, structures and luminescence properties of novel metal--organic
 frameworks based on zinc(ii), cadmium(ii) or lead(ii) and a
 2,2&#x2032;-dimethoxy-functionalised biphenyl linker
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3874
_journal_paper_doi               10.1039/c3ce40179k
_journal_volume                  15
_journal_year                    2013
_chemical_absolute_configuration ad
_chemical_formula_sum            'C200 H240 Cd7 Cl2 N16 O68'
_chemical_formula_weight         4813.78
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2010-07-08T16:33:16-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.3139(2)
_cell_length_b                   22.3139(2)
_cell_length_c                   43.2016(8)
_cell_measurement_reflns_used    11596
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.8177
_cell_measurement_theta_min      2.5771
_cell_volume                     21510.5(5)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.31 (release 08-01-2009 CrysAlis171 .NET)
(compiled Jan 8 2009,16:24:04)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.31 (release 08-01-2009 CrysAlis171 .NET)
(compiled Jan 8 2009,16:24:04)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.31 (release 08-01-2009 CrysAlis171 .NET)
(compiled Jan 8 2009,16:24:04)
;
_computing_molecular_graphics
;
ORTEP3 for Windows
L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
;
_computing_publication_material
;
WINGX
L.J. Farrugia,
J. Appl. Cryst., 1999, 32, 837-838.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
SIR92
A. Altomare, G. Cascarano, C. Giacovazzo and A. Guagliardi,
J. Appl. Crystallogr. 1993, 26, 343-350.
;
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Goniometer KM4/Xcalibur, detector: Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0216926169
_diffrn_orient_matrix_UB_12      0.0148207752
_diffrn_orient_matrix_UB_13      -0.0092309013
_diffrn_orient_matrix_UB_21      0.018802106
_diffrn_orient_matrix_UB_22      0.0255890969
_diffrn_orient_matrix_UB_23      -0.0008320795
_diffrn_orient_matrix_UB_31      0.0136696252
_diffrn_orient_matrix_UB_32      -0.011693879
_diffrn_orient_matrix_UB_33      -0.0135503967
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1161
_diffrn_reflns_av_unetI/netI     0.1712
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            78757
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    0.792
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.8897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.31 (release 08-01-2009 CrysAlis171 .NET)
(compiled Jan 8 2009,16:24:04)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             9864
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.817
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         10987
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      0.825
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0630P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1295
_reflns_number_gt                5182
_reflns_number_total             10987
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40179k.txt
_cod_data_source_block           x0748fin
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      I-42d
_cod_database_code               7209777