Cu2±Induced formation of cage-like compounds containing pyrazole macrocycles
Escartí, Francisco; Miranda, Carlos; Lamarque, Laurent; Latorre, Julio; García-España, Enrique; Kumar, M.; Arán, Vicente J.; Navarro, Pilar; Chemical Communications  (2002) 936–; doi:10.1039/b110409h

data_7114524
_publ_section_title
;
 Cu2+-Induced formation of cage-like compounds containing pyrazole
 macrocycles
;
_journal_issue                   9
_journal_name_full               'Chemical Communications'
_journal_page_first              936
_journal_paper_doi               10.1039/b110409h
_journal_year                    2002
_chemical_formula_sum            'C40 H76 Cl4 Cu4 N16 O20'
_chemical_formula_weight         1497.12
_chemical_name_common            R16
_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-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 91.383(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   11.152(5)
_cell_length_b                   18.361(5)
_cell_length_c                   15.437(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1
_cell_volume                     3160.0(19)
_computing_molecular_graphics    Ortep32
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELX-86
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.534
_diffrn_measured_fraction_theta_max 0.534
_diffrn_measurement_device_type  CAD4
_diffrn_measurement_method       omega-2theta
_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  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0570
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5927
_diffrn_reflns_theta_full        25.13
_diffrn_reflns_theta_max         25.13
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0.99
_exptl_absorpt_coefficient_mu    1.576
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.797
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         3015
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0781
_refine_ls_shift/su_max          6.180
_refine_ls_shift/su_mean         0.066
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2145P)^2^+4.9627P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2319
_refine_ls_wR_factor_ref         0.2679
_reflns_number_gt                2051
_reflns_number_total             3015
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b110409h.txt
_cod_data_source_block           r16
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3159.9(19)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7114524