A unique 1-amino-1-cyclopropane carboxylate cupric-cryptate hosting sodium.
Ghattas, Wadih; Ricoux, Rémy; Korri-Youssoufi, Hafsa; Guillot, Régis; Rivière, Eric; Mahy, Jean-Pierre; Dalton transactions (Cambridge, England : 2003) 43 (2014) 7708–7711; doi:10.1039/c4dt00500g

data_7029682
_publ_section_title
;
 A unique 1-amino-1-cyclopropane carboxylate cupric-cryptate hosting
 sodium.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7708
_journal_page_last               7711
_journal_paper_doi               10.1039/c4dt00500g
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C32 H52 Cl4 Cu6 N8 Na O34, Cl O4, 4(H2 O)'
_chemical_formula_sum            'C32 H60 Cl5 Cu6 N8 Na O42'
_chemical_formula_weight         1810.36
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_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                88.050(9)
_cell_angle_beta                 79.235(9)
_cell_angle_gamma                68.272(8)
_cell_formula_units_Z            1
_cell_length_a                   11.226(4)
_cell_length_b                   11.865(4)
_cell_length_c                   12.792(5)
_cell_measurement_reflns_used    3425
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      21.90
_cell_measurement_theta_min      2.32
_cell_volume                     1553.8(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_unetI/netI     0.0725
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19389
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.56
_diffrn_reflns_theta_min         1.62
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'kappa X8 APEX II Bruker ICMMO'
_exptl_absorpt_coefficient_mu    2.350
_exptl_absorpt_correction_T_max  0.9777
_exptl_absorpt_correction_T_min  0.7887
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.935
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             914
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.445
_refine_diff_density_min         -1.319
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         6058
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.696
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0854
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1080P)^2^+21.2543P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2116
_refine_ls_wR_factor_ref         0.2526
_reflns_number_gt                3798
_reflns_number_total             6058
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00500g2.cif
_cod_data_source_block           1785GuillotICMMO
_cod_depositor_comments          'Adding full bibliography for 7029682.cif.'
_cod_original_cell_volume        1553.7(10)
_cod_database_code               7029682