Structure and thermodynamics of a multimeric cavitand assembly
Aakeröy, Christer B.; Chopade, Prashant D.; Quinn, Colette F.; Desper, John; CrystEngComm 16 (2014) 3796–; doi:10.1039/c3ce42447b

data_7214353
_publ_section_title
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 Structure and thermodynamics of a multimeric cavitand assembly
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              3796
_journal_paper_doi               10.1039/c3ce42447b
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety
;
(C76 H84 N4 O8)2 (C7 H5 N O4)8 (C6 H5 N O2)5 (H2 O)2
;
_chemical_formula_sum            'C238 H237 N21 O60'
_chemical_formula_weight         4351.49
_chemical_name_systematic
;
P-1-5 [tetra(3-pyridyl) CVT]2, (4-NO2-PhCOOH)8 (PhNO2)5 (H2 O)2
;
_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                 109.773(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.3210(9)
_cell_length_b                   52.697(4)
_cell_length_c                   16.3401(11)
_cell_measurement_reflns_used    9817
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      69.25
_cell_measurement_theta_min      3.35
_cell_volume                     10794.1(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       61
_diffrn_reflns_limit_k_min       -60
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            71066
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         69.85
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_T_max  0.8957
_exptl_absorpt_correction_T_min  0.7943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4584
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1527
_refine_ls_number_reflns         19052
_refine_ls_number_restraints     239
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+8.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1685
_refine_ls_wR_factor_ref         0.1806
_reflns_number_gt                15436
_reflns_number_total             19052
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42447b2.cif
_cod_data_source_block           pc1126m
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7214353