Revisiting the crystal structure and thermal properties of NaMgAl(oxalate)~3~·9H~2~O/Cr(iii): an extraordinary spectral hole-burning material
Riesen, Hans; Rae, A. David; Dalton Transactions  (2008) 4717–4722; doi:10.1039/b802559b

data_7004092
_publ_section_title
;
 Revisiting the crystal structure and thermal properties of
 NaMgAl(oxalate)~3~&#x00B7;9H~2~O/Cr(iii): an extraordinary spectral
 hole-burning material
;
_journal_issue                   35
_journal_name_full               'Dalton Transactions'
_journal_page_first              4717
_journal_page_last               4722
_journal_paper_doi               10.1039/b802559b
_journal_year                    2008
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'H12 Mg O6 2+, C6 Na Al O12 2-, 3(H2 O)'
_chemical_formula_sum            'C6 H18 Al Mg Na O21'
_chemical_formula_weight         500.473
_chemical_name_systematic
;
Sodium magnesium aluminium tri oxalato nonahydrate
;
_space_group_IT_number           158
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 -2"c'
_symmetry_space_group_name_H-M   'P 3 c 1'
_audit_creation_method           maXus
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   16.7348(4)
_cell_length_b                   16.7348(4)
_cell_length_c                   12.6333(3)
_cell_measurement_reflns_used    42432
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.546
_cell_volume                     3064.00(13)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
ORTEP-II (Johnson 1976) in teXsan (MSC, 1992-1997)
;
_computing_publication_material  'RAELS00 (Rae, 2000)'
_computing_structure_refinement  'RAELS00 (Rae, 2000)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.04208
_diffrn_orient_matrix_UB_12      -0.03540
_diffrn_orient_matrix_UB_13      0.04168
_diffrn_orient_matrix_UB_21      0.00606
_diffrn_orient_matrix_UB_22      0.01805
_diffrn_orient_matrix_UB_23      0.06632
_diffrn_orient_matrix_UB_31      -0.05951
_diffrn_orient_matrix_UB_32      -0.04872
_diffrn_orient_matrix_UB_33      0.01870
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            45101
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    0.249
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.48
_refine_ls_abs_structure_details Flack
_refine_ls_abs_structure_Flack   0.6(3)
_refine_ls_goodness_of_fit_ref   1.68
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     187
_refine_ls_number_reflns         4039
_refine_ls_R_factor_all          0.043
_refine_ls_R_factor_gt           0.038
_refine_ls_shift/su_max          0.1
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F) + 0.0009F^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.066
_refine_ls_wR_factor_gt          0.064
_refine_ls_wR_factor_ref         0.064
_reflns_limit_h_max              18
_reflns_limit_h_min              0
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              -15
_reflns_number_gt                4039
_reflns_number_total             4580
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            b802559b.txt
_cod_data_source_block           riesen01
_cod_depositor_comments
;
Moving '_atom_site_refinement_flags_adp' tag from the '_atom_site_aniso' 
loop to the '_atom_site' loop.

Antanas Vaitkus,
2015-03-24

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7004092