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_7038843
_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 Pb2 Te2 Zn3'
_chemical_formula_weight         1151.63
_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                 90.058(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.2722(7)
_cell_length_b                   7.9432(10)
_cell_length_c                   15.213(2)
_cell_measurement_temperature    572(2)
_cell_volume                     637.09(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      572(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  Rigaku
_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  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4190
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    36.722
_exptl_crystal_density_diffrn    6.003
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1000
_refine_diff_density_max         4.734
_refine_diff_density_min         -3.898
_refine_diff_density_rms         0.458
_refine_ls_extinction_coef       0.0076(4)
_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_ref   1.037
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1446
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0368
_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^)+(0.0344P)^2^+14.6023P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                1339
_reflns_number_total             1446
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00058d2.cif
_cod_data_source_block           shelx
_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_cell_volume        637.09(15)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7038843