The layered polyphosphide Ag~3.73(4)~Zn~2.27(4)~P~16~
Köpf, Marianne; Osters, Oliver; Bawohl, Melanie; Nilges, Tom; Acta Crystallographica Section E 68 (2012) i91–; doi:10.1107/S1600536812045667

data_2237061
_publ_section_title
;
 The layered polyphosphide Ag~3.73(4)~Zn~2.27(4)~P~16~
;
_journal_coeditor_code           WM2694
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i91
_journal_paper_doi               10.1107/S1600536812045667
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'Ag3.73 Zn2.27 P16'
_chemical_formula_sum            'Ag3.73 P16 Zn2.27'
_chemical_formula_weight         1046.3
_chemical_name_systematic
;
Silver zinc hexadecaphosphide
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.585(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.4920(10)
_cell_length_b                   9.9604(8)
_cell_length_c                   7.7106(9)
_cell_measurement_reflns_used    4528
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      2.8
_cell_volume                     831.53(15)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2011)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2011)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2011)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement
;
<i>JANA2006</i> (Pet\<ri\<cek <i>et al.</i>, 2006)
;
_computing_structure_solution
;
<i>SUPERFLIP</i> (Palatinus & Chapuis 2007)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'IPDS Stoe 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0152
_diffrn_reflns_av_sigmaI/netI    0.0125
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4398
_diffrn_reflns_theta_full        30.46
_diffrn_reflns_theta_max         30.46
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    9.05
_exptl_absorpt_correction_T_max  0.771
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-AREA; Stoe & Cie, 2011)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.17
_exptl_crystal_description       isomorphic
_exptl_crystal_F_000             966
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.017
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.66
_refine_ls_extinction_coef       0.084(5)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.39
_refine_ls_number_constraints    14
_refine_ls_number_parameters     54
_refine_ls_number_reflns         1265
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0175
_refine_ls_shift/su_max          0.0376
_refine_ls_shift/su_mean         0.0085
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0409
_refine_ls_wR_factor_ref         0.0424
_reflns_number_gt                1135
_reflns_number_total             1265
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            wm2694.cif
_cod_data_source_block           I
_cod_original_cell_volume        831.5(2)
_cod_original_sg_symbol_H-M      'C 2/c'
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_cod_database_fobs_code          2237061