Heteroditopic rhenium(I) and ruthenium(II) bipyridyl calix[4]arene receptors for binding cation‒anion ion pairs
Cooper, James B.; Drew, Michael G. B.; Beer, Paul D.; Journal of the Chemical Society, Dalton Transactions  (2001) 392–; doi:10.1039/b008576f

data_7702507
_publ_section_title
;
 Heteroditopic rhenium(I) and ruthenium(II) bipyridyl calix[4]arene
 receptors for binding cation--anion ion pairs
;
_journal_issue                   4
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              392
_journal_paper_doi               10.1039/b008576f
_journal_year                    2001
_chemical_formula_sum            'C63 H58 Cl N4 O15 Re'
_chemical_formula_weight         1332.78
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/a 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                 96.769(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.947(17)
_cell_length_b                   23.90(3)
_cell_length_c                   16.640(19)
_cell_measurement_temperature    293(2)
_cell_volume                     6298(13)
_computing_cell_refinement       XDS
_computing_data_collection       'XDS (Kabsch, 1991)'
_computing_data_reduction        XDS
_computing_molecular_graphics    PLATON(Spek,1994)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Marresearch Image Plate'
_diffrn_measurement_method
'95 frames at 2^o intervals, counting time 2 min.'
_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  0.0649
_diffrn_reflns_av_sigmaI/netI    0.1213
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17787
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    2.039
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.303
_exptl_absorpt_correction_type   'DIFABS(Walker and Stuart, 1983)'
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2704
_refine_diff_density_max         2.584
_refine_diff_density_min         -1.092
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     733
_refine_ls_number_reflns         10509
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.2151
_refine_ls_R_factor_gt           0.0961
_refine_ls_shift/su_max          3.288
_refine_ls_shift/su_mean         0.062
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1848P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2500
_refine_ls_wR_factor_ref         0.3055
_reflns_number_gt                4314
_reflns_number_total             10509
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b008576f.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1848P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.1848P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        6298(12)
_cod_original_sg_symbol_H-M      P21/a
_cod_database_code               7702507