A rare earth alloy as a synthetic reagent: contrasting homometallic rare earth and heterobimetallic outcomes
Deacon, Glen B.; Forsyth, Craig M.; Junk, Peter C.; Leary, Stuart G.; New Journal of Chemistry 30 (2006) 592–; doi:10.1039/b600868b

data_7052255
_publ_section_title
;
 A rare earth alloy as a synthetic reagent: contrasting homometallic
 rare earth and heterobimetallic outcomes
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              592
_journal_paper_doi               10.1039/b600868b
_journal_volume                  30
_journal_year                    2006
_chemical_formula_sum            'C63 H36 La N7 Ni2 O7'
_chemical_formula_weight         1259.32
_chemical_melting_point_gt       360
_chemical_name_common            Ni2La(8OQ)7
_chemical_name_systematic
;
hexakis(mu-(O)-8-quinolinolato)(8-quinolinolato-kappa:N,O(La)
dinickel(II)lanthanum(III) (NiLaNi)
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.67(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.499(3)
_cell_length_b                   19.150(4)
_cell_length_c                   17.485(4)
_cell_measurement_reflns_used    21168
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.57
_cell_volume                     5189.3(19)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        'X -Seed'
_computing_molecular_graphics    'X-Seed / POV-Ray'
_computing_publication_material  'Microsoft Office 2000'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'psi 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  0.1419
_diffrn_reflns_av_sigmaI/netI    0.1543
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21168
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.57
_exptl_absorpt_coefficient_mu    1.592
_exptl_absorpt_correction_T_max  0.9105
_exptl_absorpt_correction_T_min  0.8570
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SORTAV
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         4543
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1692
_refine_ls_R_factor_gt           0.0595
_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^)+(0.0400P)^2^+17.4551P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1279
_reflns_number_gt                2281
_reflns_number_total             4543
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b600868b.txt
_cod_data_source_block
c:\mydocu~1\stuart\phd\crysta~1\airsen~1\ni2la8hq\laniabs
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_melting_point_gt' since the value was specified 'more
than' ('>') a certain temperature. The value '>360' was changed to
'360' - it should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        5189.5(18)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7052255