Synthesis and Crystal Structure of the New Ternary Halide Series Ba2MCl7(M = Gd−Yb, Y) Containing the Highly Efficient Up-Conversion Material Ba2ErCl7
Wickleder, M. S.; Egger, P.; Riedener, T.; Furer, N.; Güdel, H. U.; Hulliger, J.; Chemistry of Materials 8 (1996) 2828–; doi:10.1021/cm960324f

data_4001654
_publ_section_title
;
 Synthesis and Crystal Structure of the New Ternary Halide Series
 Ba2MCl7(M = Gd&#x2212;Yb, Y) Containing the Highly Efficient
 Up-Conversion Material Ba2ErCl7
;
_journal_issue                   12
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2828
_journal_paper_doi               10.1021/cm960324f
_journal_volume                  8
_journal_year                    1996
_chemical_formula_sum            'Ba2 Cl7 Gd'
_chemical_formula_weight         680.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.670(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.8261(10)
_cell_length_b                   15.584(2)
_cell_length_c                   10.5578(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1123.0(2)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3983
_diffrn_reflns_theta_max         29.95
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    14.370
_exptl_crystal_density_diffrn    4.022
_exptl_crystal_F_000             1180
_refine_diff_density_max         1.642
_refine_diff_density_min         -1.051
_refine_diff_density_rms         0.217
_refine_ls_extinction_coef       0.0052(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.052
_refine_ls_goodness_of_fit_obs   1.072
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         3259
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_restrained_S_obs      1.072
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_obs          0.0226
_refine_ls_shift/esd_max         -0.005
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0369P)^2^+10.0609P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0715
_refine_ls_wR_factor_obs         0.0690
_reflns_number_observed          2924
_reflns_number_total             3259
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cm2828.cif
_cod_data_source_block           bagd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0369P)^2^+10.0609P] 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^)+(0.0369P)^2^+10.0609P] 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        1123.1(2)
_cod_database_code               4001654