Structural, theoretical and spectroscopic studies of the dichloride hexahydrate cube [Cl2(H2O)6]2-.
Butchard, James R.; Curnow, Owen J.; Garrett, David J.; Maclagan, Robert G. A. R.; Libowitzky, Eugen; Piccoli, Paula M. B.; Schultz, Arthur J.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 11765–11775; doi:10.1039/c2dt31212c

data_7030133
_publ_section_title
;
 Structural, theoretical and spectroscopic studies of the dichloride
 hexahydrate cube [Cl2(H2O)6]2-.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11765
_journal_page_last               11775
_journal_paper_doi               10.1039/c2dt31212c
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C21 H48 Cl N3 O3'
_chemical_formula_sum            'C21 H48 Cl N3 O3'
_chemical_formula_weight         426.07
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                82.683(3)
_cell_angle_beta                 81.063(3)
_cell_angle_gamma                88.233(3)
_cell_formula_units_Z            2
_cell_length_a                   9.9248(6)
_cell_length_b                   10.1879(6)
_cell_length_c                   13.1210(7)
_cell_measurement_reflns_used    9494
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      34.96
_cell_measurement_theta_min      2.40
_cell_volume                     1299.84(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34404
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         34.96
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  0.9228
_exptl_absorpt_correction_T_min  0.8989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.48
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         10109
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0566P)^2^+0.1590P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1029
_reflns_number_gt                8512
_reflns_number_total             10109
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31212c.txt
_cod_data_source_block           jrba_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7030133