Coactivation of α-Sr(PO3)2and SrM(P2O7) (M = Zn, Sr) with Eu2+and Mn2+
Höppe, Henning A.; Daub, Michael; Bröhmer, Manuel C.; Chemistry of Materials 19 (2007) 6358–; doi:10.1021/cm702292x

data_4001463
_publ_section_title
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 Coactivation of \a-Sr(PO3)2and SrM(P2O7) (M = Zn, Sr) with Eu2+and Mn2+
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_journal_issue                   25
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6358
_journal_paper_doi               10.1021/cm702292x
_journal_volume                  19
_journal_year                    2007
_chemical_formula_sum            'O7 P2 Sr Zn'
_chemical_formula_weight         326.93
_chemical_name_common            'strontium zinc diphosphate '
_chemical_name_systematic
; 
 strontium zinc diphosphate 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.192(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.3143(2)
_cell_length_b                   8.2080(3)
_cell_length_c                   12.7250(6)
_cell_measurement_temperature    293(2)
_cell_volume                     555.06(4)
_computing_molecular_graphics    'DIAMOND 3.1e'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker AXS CCD (APEX-II)'
_diffrn_measurement_method       'CCD area detector'
_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  0.1312
_diffrn_reflns_av_sigmaI/netI    0.0676
_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       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12722
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    14.490
_exptl_absorpt_correction_T_max  0.3742
_exptl_absorpt_correction_T_min  0.1589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
Siemens Industrial Automation Inc. Madison WI, SADABS: 
Area-Detector Absorption Correction, 1996.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.912
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.063
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.229
_refine_ls_extinction_coef       0.0039(6)
_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   1.018
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1274
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0350
_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^)+(0.0153P)^2^+0.8985P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0701
_reflns_number_gt                929
_reflns_number_total             1274
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm702292x.cif
_cod_data_source_block           srznp2o7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4001463