LaMg~2~Ni~9~, an example of the new <i>AB</i>~2~<i>C</i>~9~ structure type
Kadir, Karim; Yamamoto, Hitoshi; Sakai, Tetsuo; Uehara, Itsuki; Kanehisa, Noduko; Kai, Yasushi; Eriksson, Lars; Acta Crystallographica Section C 55 (1999) IUC9900152–; doi:10.1107/S0108270199098418

data_2009318
_publ_section_title
;
 LaMg~2~Ni~9~, an example of the new <i>AB</i>~2~<i>C</i>~9~ structure
 type
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900152
_journal_paper_doi               10.1107/S0108270199098418
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'La Mg2 Ni9'
_chemical_formula_weight         715.92
_chemical_name_systematic        ?
_space_group_IT_number           166
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   4.9241(14)
_cell_length_b                   4.9241
_cell_length_c                   23.875(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      21.8
_cell_volume                     501.33(17)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control software'
_computing_data_collection       'Rigaku/AFC Diffractometer Control software'
_computing_data_reduction        'TEXSAN (teXsan, 1985 and 1992)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Rigaku AFC-7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.067
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            306
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        -0.8
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    31.033
_exptl_absorpt_correction_T_max  0.733
_exptl_absorpt_correction_T_min  0.087
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_density_diffrn    7.114
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Metallic plate'
_exptl_crystal_F_000             999
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.984
_refine_diff_density_min         -1.846
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         176
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.051
_refine_ls_R_factor_gt           0.049
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0800P)^2^+90.203P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.145
_reflns_number_gt                165
_reflns_number_total             176
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            qb0128.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0800P)^2^+90.203P] 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^)+(0.0800P)^2^+90.203P] 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        501.3(2)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               2009318
_cod_database_fobs_code          2009318