Multifaceted Sn-Sn bonding in the solid state. Synthesis and structural characterization of four new Ca-Li-Sn compounds.
Ovchinnikov, Alexander; Bobev, Svilen; Dalton transactions (Cambridge, England : 2003) 48 (2019) 14398–14407; doi:10.1039/c9dt02803j

data_7700962
_publ_section_title
;
 Multifaceted Sn-Sn bonding in the solid state. Synthesis and structural
 characterization of four new Ca-Li-Sn compounds.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14398
_journal_page_last               14407
_journal_paper_doi               10.1039/c9dt02803j
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'Ca2 Li Sn3'
_chemical_formula_weight         443.17
_space_group_crystal_system      orthorhombic
_space_group_IT_number           25
_space_group_name_Hall           'P 2 -2'
_space_group_name_H-M_alt        'P m m 2'
_symmetry_space_group_name_Hall  'P 2 -2'
_symmetry_space_group_name_H-M   'P m m 2'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-07-05 deposited with the CCDC.    2019-08-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            3
_cell_length_a                   4.6391(9)
_cell_length_b                   13.3172(6)
_cell_length_c                   7.6517(16)
_cell_measurement_reflns_used    1264
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      2.66
_cell_volume                     472.72(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6072
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.991
_diffrn_reflns_theta_min         1.529
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    13.271
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    4.670
_exptl_crystal_description       irregular
_exptl_crystal_F_000             579
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.017
_refine_diff_density_min         -2.150
_refine_diff_density_rms         0.292
_refine_ls_abs_structure_details
;
 Flack x determined using 478 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         1201
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0181P)^2^+6.9258P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0646
_reflns_Friedel_coverage         0.851
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                1112
_reflns_number_total             1201
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02803j2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7700960--7700963.cif.'
_cod_database_code               7700962
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.619
_shelx_estimated_absorpt_t_max   0.777
_shelx_res_checksum              40889