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_7009082
_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            'C61 H73 Cl Cr N3 O4'
_chemical_formula_weight         999.72
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00(0)
_cell_angle_beta                 109.26(2)
_cell_angle_gamma                90.00(0)
_cell_formula_units_Z            4.00
_cell_length_a                   15.408(3)
_cell_length_b                   23.553(5)
_cell_length_c                   16.322(3)
_cell_measurement_reflns_used    185
_cell_measurement_temperature    150
_cell_volume                     5592(2)
_computing_cell_refinement       'DENZO/HKL Software'
_computing_data_collection       'DENZO/HKL Software'
_computing_data_reduction        'DENZO/HKL Software'
_computing_structure_refinement  'SHELXS-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-76 (Sheldrick, 1976)'
_diffrn_ambient_temperature      185
_diffrn_measurement_device       'MAR345 Imaging Plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         fine-focussealedtube
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42014
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.2922
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.1875
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       prism
_exptl_crystal_F_000             2132.0
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.49
_refine_diff_density_rms         0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.719
_refine_ls_goodness_of_fit_obs   1.040
_refine_ls_hydrogen_treatment    not_refined
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         7865
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.715
_refine_ls_restrained_S_obs      1.037
_refine_ls_R_factor_all          0.1532
_refine_ls_R_factor_obs          0.0645
_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^)+( 0.0999)^2^+   6.03P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3196
_refine_ls_wR_factor_obs         0.1625
_reflns_number_observed          7865
_reflns_number_total             10930
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a908499a.txt
_cod_data_source_block           COMPLEX_3
_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^)+(
0.0999)^2^+ 6.03P] 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^)+( 0.0999)^2^+ 6.03P] 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        5592.(2)
_cod_original_sg_symbol_H-M      P21/N
_cod_original_formula_sum        C61H73ClCrN3O4
_cod_database_code               7009082