Strontium complexes of calixarene amides in the solid state: structural dependence on the ligand size and on the counter ions
Casnati, Alessandro; Baldini, Laura; Pelizzi, Nicola; Rissanen, Kari; Ugozzoli, Franco; Ungaro, Rocco; Journal of the Chemical Society, Dalton Transactions  (2000) 3411–; doi:10.1039/b004402o

data_7009925
_publ_section_title
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 Strontium complexes of calixarene amides in the solid state:
 structural dependence on the ligand size and on the counter ions
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_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3411
_journal_paper_doi               10.1039/b004402o
_journal_year                    2000
_chemical_formula_sum            'C121 H162 N12 O26 Sr'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 91.610(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   20.766(5)
_cell_length_b                   28.012(5)
_cell_length_c                   23.306(5)
_cell_measurement_temperature    293(2)
_cell_volume                     13552(5)
_computing_structure_refinement  'SHELXL-96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS-96 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0819
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11283
_diffrn_reflns_theta_max         60.18
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    1.106
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_F_000             4872
_refine_diff_density_max         0.858
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.00032(5)
_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_all   1.237
_refine_ls_goodness_of_fit_obs   1.266
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1369
_refine_ls_number_reflns         10981
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.243
_refine_ls_restrained_S_obs      1.270
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_obs          0.0823
_refine_ls_shift/esd_max         9.752
_refine_ls_shift/esd_mean        0.197
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2155
_refine_ls_wR_factor_obs         0.2049
_reflns_number_observed          9576
_reflns_number_total             10981
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b004402o.txt
_cod_data_source_block           ComplexIII
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               7009925
_chemical_formula_weightical     2288.25