Structural and Kinetic Study of Reversible CO2Fixation by Dicopper Macrocyclic Complexes. From Intramolecular Binding to Self-Assembly of Molecular Boxes
Company, Anna; Jee, Joo-Eun; Ribas, Xavi; Lopez-Valbuena, Josep Maria; Gómez, Laura; Corbella, Montserrat; Llobet, Antoni; Mahía, José; Benet-Buchholz, Jordi; Costas, Miquel; van Eldik, Rudi; Inorganic Chemistry 46 (2007) 9098–9110; doi:10.1021/ic700692t

data_4333330
_publ_section_title
;
 Structural and Kinetic Study of Reversible CO2Fixation by Dicopper
 Macrocyclic Complexes. From Intramolecular Binding to Self-Assembly of
 Molecular Boxes
;
_journal_issue                   22
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9098
_journal_page_last               9110
_journal_paper_doi               10.1021/ic700692t
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C36 H62 Cl4 Cu2 N10 O18'
_chemical_formula_weight         1191.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           54
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2ac'
_symmetry_space_group_name_H-M   'P c c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.1931(9)
_cell_length_b                   11.7696(5)
_cell_length_c                   18.4880(6)
_cell_measurement_temperature    298(2)
_cell_volume                     5264.3(3)
_computing_cell_refinement       'Siemens SMART'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Siemens CDD'
_diffrn_measurement_method       '\w scans'
_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  0.1066
_diffrn_reflns_av_sigmaI/netI    0.0779
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25542
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0.74
_exptl_absorpt_coefficient_mu    1.087
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.549385
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            Azul
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_description       Block
_exptl_crystal_F_000             2472
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.044
_refine_ls_goodness_of_fit_obs   1.179
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         4654
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.050
_refine_ls_restrained_S_obs      1.184
_refine_ls_R_factor_all          0.1561
_refine_ls_R_factor_obs          0.0696
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0633P)^2^+11.9071P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1870
_refine_ls_wR_factor_obs         0.1440
_reflns_number_observed          2339
_reflns_number_total             4655
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic700692tsup1.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0633P)^2^+11.9071P] 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^)+(0.0633P)^2^+11.9071P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Pcca
_cod_database_code               4333330