Chromium-(II) and -(III) over a planar oxo surface modelled by calix[4]arene anions: redox chemistry and formation of Cr–C functionalities
Hesschenbrouck, Joëlle; Solari, Euro; Floriani, Carlo; Re, Nazzareno; Rizzoli, Corrado; Chiesi-Villa, Angiola; Journal of the Chemical Society, Dalton Transactions  (2000) 191–; doi:10.1039/a908499a

data_7009084
_publ_section_title
;
 Chromium-(II) and -(III) over a planar oxo surface modelled by
 calix[4]arene anions: redox chemistry and formation of Cr--C
 functionalities
;
_journal_issue                   2
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              191
_journal_paper_doi               10.1039/a908499a
_journal_year                    2000
_chemical_formula_sum            'C58 H82 Cr O7'
_chemical_formula_weight         943.28
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00(0)
_cell_angle_beta                 90.00(0)
_cell_angle_gamma                90.00(0)
_cell_formula_units_Z            4.00
_cell_length_a                   12.526(2)
_cell_length_b                   19.174(2)
_cell_length_c                   21.933(2)
_cell_measurement_reflns_used    143
_cell_measurement_temperature    85
_cell_volume                     5267.7(11)
_computing_cell_refinement       KM4RED
_computing_data_collection       KM4RED
_computing_data_reduction        KM4RED
_computing_structure_refinement  'SHELXS-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-76 (Sheldrick, 1976)'
_diffrn_ambient_temperature      143
_diffrn_measurement_device       KUMACCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         fine-focussealedtube
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            38649
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    0.2589
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.947
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pale_blue
_exptl_crystal_density_diffrn    1.1894
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       prism_fragment
_exptl_crystal_F_000             2040.0
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.32
_refine_diff_density_rms         0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.157
_refine_ls_goodness_of_fit_obs   1.047
_refine_ls_hydrogen_treatment    not_refined
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         10284
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.157
_refine_ls_restrained_S_obs      1.047
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_obs          0.0611
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+( 0.0591)^2^+   6.47P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1759
_refine_ls_wR_factor_obs         0.1419
_reflns_number_observed          10284
_reflns_number_total             12824
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a908499a.txt
_cod_data_source_block           COMPLEX_6
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[\s^2^(Fo^2^)+(
0.0591)^2^+ 6.47P] 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^)+( 0.0591)^2^+ 6.47P] 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        5268.(1)
_cod_original_sg_symbol_H-M      P212121
_cod_original_formula_sum        C58H82CrO7
_cod_database_code               7009084