Structural variety in zinc telluro-phosphates: syntheses, crystal structures and characterizations of Sr2Zn3Te2P2O14, Pb2Zn3Te2P2O14 and Ba2Zn2TeP2O11.
Xia, Mingjun; Li, R. K.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 7492–7499; doi:10.1039/c6dt00058d

data_7038845
_publ_section_title
;
 Structural variety in zinc telluro-phosphates: syntheses, crystal
 structures and characterizations of Sr2Zn3Te2P2O14, Pb2Zn3Te2P2O14 and
 Ba2Zn2TeP2O11.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7492
_journal_page_last               7499
_journal_paper_doi               10.1039/c6dt00058d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'O14 P2 Sr2 Te2 Zn3'
_chemical_formula_weight         912.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.409(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.248(4)
_cell_length_b                   7.895(7)
_cell_length_c                   15.336(13)
_cell_measurement_temperature    572(2)
_cell_volume                     635.4(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      572(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0558
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6374
_diffrn_reflns_theta_full        27.62
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    18.752
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    4.769
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             824
_refine_diff_density_max         1.291
_refine_diff_density_min         -1.893
_refine_diff_density_rms         0.343
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1458
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.208
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0331
_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^)+(0.0332P)^2^+1.7768P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0878
_reflns_number_gt                1294
_reflns_number_total             1458
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00058d3.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7038843--7038845.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7038845