Upper-Rim Functionalization of Calix[4]arene by Chloro(isocyanide)gold(I) Groups: An Entry to Polymetallic Architecture
Jonathan Gagnon; Marc Drouin; Pierre D. Harvey; Inorganic Chemistry 40 (2001) 6052–6056; doi:10.1021/ic010640i

data_4320544
_publ_section_title
;
 Upper-Rim Functionalization of Calix[4]arene by Chloro(isocyanide)gold(I)
 Groups: An Entry to Polymetallic Architecture
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6052
_journal_page_last               6056
_journal_paper_doi               10.1021/ic010640i
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C49 H56 N4 O5'
_chemical_formula_weight         780.98
_chemical_name_systematic
;
tetra-isocyanocalix[4]arene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 95.589(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.9901(10)
_cell_length_b                   14.4631(10)
_cell_length_c                   21.1729(10)
_cell_measurement_temperature    293(2)
_cell_volume                     4568.5(5)
_computing_cell_refinement       TRUANG
_computing_data_collection       NRCCAD
_computing_data_reduction        'DATRD2 in NRCVAX'
_computing_molecular_graphics    ORTEP3
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54060
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7363
_diffrn_reflns_theta_full        64.94
_diffrn_reflns_theta_max         64.94
_diffrn_reflns_theta_min         2.96
_diffrn_standards_decay_%        >1
_diffrn_standards_interval_time  60
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_T_max  0.8758
_exptl_absorpt_correction_T_min  0.7816
_exptl_absorpt_correction_type   'Psi scan measurements'
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1672
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.0014(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         7363
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0855
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1986P)^2^+3.8958P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2575
_refine_ls_wR_factor_ref         0.2783
_reflns_number_gt                5920
_reflns_number_total             7363
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010640i.cif
_cod_data_source_block           calix-4-arene
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

data name '_atom_site_symmetry_multiplicit' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4320544