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_7030134
_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'
_cell_angle_alpha                82.575(15)
_cell_angle_beta                 80.833(14)
_cell_angle_gamma                88.339(15)
_cell_formula_units_Z            2
_cell_length_a                   9.7710(20)
_cell_length_b                   10.1030(20)
_cell_length_c                   13.0300(20)
_cell_measurement_reflns_used    10443
_cell_measurement_temperature    20
_cell_volume                     1259.2(4)
_diffrn_measured_fraction_theta_full 'not applicable to TOF Laue technique'
_diffrn_measured_fraction_theta_max 'not applicable to TOF Laue technique'
_diffrn_measurement_device_type  'IPNS single crystal diffractometer'
_diffrn_measurement_method       'Time-of-flight Laue'
_diffrn_radiation_monochromator  'not applicable to TOF Laue technique'
_diffrn_radiation_source         'Intense Pulsed Neutron Source'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.7-4.2
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10443
_diffrn_reflns_theta_full        'not applicable to TOF Laue technique'
_diffrn_reflns_theta_max         'not applicable to TOF Laue technique'
_diffrn_reflns_theta_min         'not applicable to TOF Laue technique'
_diffrn_standards_decay_%        'not applicable to TOF Laue technique'
_diffrn_standards_number         'not applicable to TOF Laue technique'
_exptl_absorpt_coefficient_mu    '1.858 + 1.490 x lambda cm^-1'
_exptl_absorpt_correction_T_max  0.6654
_exptl_absorpt_correction_T_min  0.1512
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(IPNS ANVRED; local program'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             472
_exptl_crystal_size_max          3
_exptl_crystal_size_mid          2
_exptl_crystal_size_min          1
_exptl_crystal_size_rad          1.078
_pd_block_id
2007-05-23T14:48|CDH_phase1|Paula_M._B._Piccoli||
_pd_phase_name                   'cdh at 20 K'
_reflns_d_resolution_high        0.500
_reflns_d_resolution_low         4.766
_reflns_limit_h_max              -2
_reflns_limit_h_min              -19
_reflns_limit_k_max              3
_reflns_limit_k_min              -5
_reflns_limit_l_max              -1
_reflns_limit_l_min              -12
_reflns_number_total             247
_cod_data_source_file            c2dt31212c.txt
_cod_data_source_block           CDH_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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.

'_geom_bond_publ_flag' value 'N' changed to 'n'
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 (270
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' 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 (192
times).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               7030134