Inclusion of potassium 4,4′-biphenyldicarboxylate into β-cyclodextrin: the design and synthesis of an organic secondary building unit
Fernandes, José A.; Paz, Filipe A. Almeida; Braga, Susana S.; Ribeiro-Claro, Paulo J. A.; Rocha, João; New Journal of Chemistry 35 (2011) 1280–; doi:10.1039/c0nj00796j

data_7052640
_publ_section_title
;
 Inclusion of potassium 4,4&#x2032;-biphenyldicarboxylate into
 \b-cyclodextrin: the design and synthesis of an organic secondary
 building unit
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1280
_journal_paper_doi               10.1039/c0nj00796j
_journal_volume                  35
_journal_year                    2011
_chemical_formula_sum            'C210 H412 K6 O206'
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_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             '17 February 2010'
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_cell_angle_alpha                90.00
_cell_angle_beta                 99.883(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
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_cell_length_b                   24.271(16)
_cell_length_c                   33.344(19)
_cell_measurement_reflns_used    1067
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      17.52
_cell_measurement_theta_min      2.37
_cell_volume                     15081(16)
_computing_cell_refinement       'APEX2 (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT+ (Bruker, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEX II'
_diffrn_measurement_method       '/w / /f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            35747
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.53
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_exptl_absorpt_coefficient_mu    0.208
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_exptl_absorpt_correction_T_min  0.9917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Sheldrick, 1998)
;
_exptl_crystal_colour            Colourless
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_exptl_crystal_description       Plate
_exptl_crystal_F_000             6868
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.3805
_reflns_number_gt                4461
_reflns_number_total             20478
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c0nj00796j.txt
_cod_data_source_block           compound-2
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        15080(16)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7052640