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_7009924
_publ_section_title
;
 Strontium complexes of calixarene amides in the solid state:
 structural dependence on the ligand size and on the counter ions
;
_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            'C140.7 H208.1 Cl4 N8 O34.7 Sr2'
_chemical_formula_weight         2883.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.19(3)
_cell_angle_beta                 69.874(15)
_cell_angle_gamma                60.09(3)
_cell_formula_units_Z            1
_cell_length_a                   16.553(2)
_cell_length_b                   16.602(8)
_cell_length_c                   19.139(5)
_cell_measurement_temperature    173(2)
_cell_volume                     4222(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.678
_diffrn_measured_fraction_theta_max 0.678
_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  0.0714
_diffrn_reflns_av_sigmaI/netI    0.1681
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10623
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.761
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1530
_refine_diff_density_max         0.945
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       0.0063(13)
_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   0.989
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     877
_refine_ls_number_reflns         10061
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.1998
_refine_ls_R_factor_gt           0.0913
_refine_ls_shift/su_max          0.435
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1803P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2308
_refine_ls_wR_factor_ref         0.2931
_reflns_number_gt                5149
_reflns_number_total             10061
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b004402o.txt
_cod_data_source_block           ComplexII
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1803P)^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^)+(0.1803P)^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_original_cell_volume        4222(2)
_cod_original_formula_sum        'C140.70 H208.10 Cl4 N8 O34.70 Sr2'
_cod_database_code               7009924