Variable temperature and pressure study of the aquation reactions of cobalt(III) and chromium(III) penta- and tetra-amines †
Benzo, Fabián; Bernhardt, Paul V.; González, Gabriel; Martinez, Manuel; Sienra, Beatriz; Journal of the Chemical Society, Dalton Transactions  (1999) 3973–; doi:10.1039/a907895i

data_7027820
_publ_section_title
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 Variable temperature and pressure study of the aquation reactions of
 cobalt(III) and chromium(III) penta- and tetra-amines&#x200A;&#x2020;
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_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3973
_journal_paper_doi               10.1039/a907895i
_journal_year                    1999
_chemical_formula_sum            'C12 H35 Cl3 Co N5 O15'
_chemical_formula_weight         654.73
_chemical_name_systematic
; 
 ? 
;
_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     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 100.62(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.599(6)
_cell_length_b                   16.335(2)
_cell_length_c                   16.653(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_volume                     2566(2)
_computing_cell_refinement       CAD4
_computing_data_collection       CAD4
_computing_data_reduction        XTAL3.2
_computing_molecular_graphics    PLATON
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       'omega-2theta 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  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0140
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4807
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.76
_diffrn_standards_interval_time  7200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.058
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.803
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_description       prism
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.6
_refine_diff_density_max         1.500
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.070
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4518
_refine_ls_number_restraints     9
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_refine_ls_restrained_S_obs      1.106
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_obs          0.0669
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1231P)^2^+5.2893P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2028
_refine_ls_wR_factor_obs         0.1927
_reflns_number_observed          3916
_reflns_number_total             4518
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            907895isup1.cif
_cod_data_source_block           1335pb32
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1231P)^2^+5.2893P] 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^)+(0.1231P)^2^+5.2893P] 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        2566.5(21)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7027820