On the structure of heptalithium distannide: Li<sub>7</sub>Sn<sub>2</sub> or Li<sub>7-<i>x</i></sub>Sn<sub>2</sub> (0.3 < <i>x</i> < 0.5).
Rahman, Salina; Ghosh, Kowsik; Ovchinnikov, Alexander; Nandakumar, Anirudh; Chan, Candace K.; Bobev, Svilen; Dalton transactions (Cambridge, England : 2003) 54 (2025) 12859–12867; doi:10.1039/d5dt01022e

data_7719181
_publ_section_title
;
 On the structure of heptalithium distannide: Li<sub>7</sub>Sn<sub>2</sub>
 or Li<sub>7-<i>x</i></sub>Sn<sub>2</sub> (0.3 &lt; <i>x</i> &lt; 0.5).
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12859
_journal_page_last               12867
_journal_paper_doi               10.1039/d5dt01022e
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'Ge2 Li6.5'
_chemical_formula_weight         190.29
_space_group_IT_number           65
_space_group_name_Hall           '-C 2 2'
_space_group_name_H-M_alt        'C m m m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C m m m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2025-04-16 deposited with the CCDC.	2025-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.230(3)
_cell_length_b                   13.156(5)
_cell_length_c                   4.4928(18)
_cell_measurement_reflns_used    231
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      18.84
_cell_measurement_theta_min      4.42
_cell_volume                     545.6(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0872
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2430
_diffrn_reflns_theta_full        29.56
_diffrn_reflns_theta_max         29.56
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    10.833
_exptl_absorpt_correction_T_max  0.6027
_exptl_absorpt_correction_T_min  0.5674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             334
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.992
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         473
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0423
_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^)+(0.0307P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0870
_reflns_number_gt                344
_reflns_number_total             473
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d5dt01022e2.cif
_cod_data_source_block           final_CCDC4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7719177--7719189.cif.
;
_cod_original_cell_volume        545.5(4)
_cod_original_sg_symbol_H-M      Cmmm
_cod_original_formula_sum        'Ge2 Li6.50'
_cod_database_code               7719181