One-dimensional infinite chain structures of [Al2(OH)4(H2O)4]X2 (X = I, Br, Cl): an aggregate of Al2 species and a precursor of Al(OH)3.
Sun, Zhong; Wang, Hui; Zhang, Ying; Li, Jingshuang; Zhao, Yang; Jiang, Wuning; Wang, Li; Dalton transactions (Cambridge, England : 2003) 42 (2013) 12956–12964; doi:10.1039/c3dt50811k

data_7023153
_publ_section_title
;
 One-dimensional infinite chain structures of [Al2(OH)4(H2O)4]X2 (X = I,
 Br, Cl): an aggregate of Al2 species and a precursor of Al(OH)3.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12956
_journal_page_last               12964
_journal_paper_doi               10.1039/c3dt50811k
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'Al H6 O4, Br'
_chemical_formula_sum            'Al Br H6 O4'
_chemical_formula_weight         176.94
_chemical_name_common            'polyaluminum bromide'
_chemical_name_systematic        'polyaluminum bromide'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 122.958(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1124(2)
_cell_length_b                   13.3718(4)
_cell_length_c                   5.1453(2)
_cell_measurement_reflns_used    392
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      59.94
_cell_measurement_theta_min      6.62
_cell_volume                     526.06(3)
_computing_cell_refinement       'PANalytical HighScore Plus'
_computing_data_collection       'Rigaku DMAX-2500'
_computing_data_reduction        'Le Bail'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  diffractometer
_diffrn_measurement_method       '2-theta/theta scans'
_diffrn_radiation_monochromator  Fixed
_diffrn_radiation_source         'anode rotated X-ray tube'
_diffrn_radiation_type           CuK\a1
_diffrn_radiation_wavelength     1.54060
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0176
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            414
_diffrn_reflns_theta_full        59.94
_diffrn_reflns_theta_max         59.94
_diffrn_reflns_theta_min         6.62
_exptl_absorpt_coefficient_mu    11.588
_exptl_absorpt_correction_T_max  0.8929
_exptl_absorpt_correction_T_min  0.8929
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'PANalytical HighScore Plus'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    2.234
_exptl_crystal_density_meas      2.22
_exptl_crystal_density_method    pycnometer
_exptl_crystal_description       powder
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_reflns         392
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0205
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0477P)^2^+0.1555P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0580
_refine_ls_wR_factor_ref         0.0580
_reflns_number_gt                390
_reflns_number_total             392
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50811k.cif
_cod_data_source_block           AlH6O4Br
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap & geom' was changed to
'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7023153