Au3SnP7@Black Phosphorus: An Easy Access to Black Phosphorus
Stefan Lange; Peer Schmidt; Tom Nilges; Inorganic Chemistry 46 (2007) 4028–4035; doi:10.1021/ic062192q

data_4307698
_publ_contact_author_address
; 
Dr. Tom Nilges
Institut fuer Anorganische und Analytische Chemie
Universitaet Muenster
Corrensstrasse 30

48149 Muenster
Germany
;
_publ_contact_author_email
;
nilges@uni-muenster.de
;
_publ_contact_author_fax
;
+492518336002
;
_publ_contact_author_name        'Tom Nilges'
_publ_contact_author_phone
;
+492518336645
;
_publ_section_title
;
Au3SnP7@Black Phosphorus: An Easy Access to Black Phosphorus
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4028
_journal_page_last               4035
_journal_paper_doi               10.1021/ic062192q
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            P
_chemical_formula_weight         31
_chemical_name_systematic        ' ?'
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   3.3164(5)
_cell_length_b                   10.484(3)
_cell_length_c                   4.3793(5)
_cell_volume                     152.26(5)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 30.20
_diffrn_measured_fraction_theta_max 30.20
_diffrn_measurement_device_type  'IPDS II'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         X-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            688
_diffrn_reflns_theta_full        30.20
_diffrn_reflns_theta_max         30.20
_diffrn_reflns_theta_min         9.10
_exptl_absorpt_coefficient_mu    2.154
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.598
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X_red'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.7014
_exptl_crystal_description       plate
_exptl_crystal_F_000             120
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.13
_refine_diff_density_min         -0.15
_refine_ls_extinction_coef       0.34(11)
_refine_ls_extinction_method     'B-C type 2 (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.16
_refine_ls_goodness_of_fit_ref   1.16
_refine_ls_hydrogen_treatment    none
_refine_ls_number_constraints    0
_refine_ls_number_parameters     8
_refine_ls_number_reflns         127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0187
_refine_ls_R_factor_gt           0.0177
_refine_ls_shift/su_max          0.0014
_refine_ls_shift/su_mean         0.0008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.000676I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0454
_refine_ls_wR_factor_ref         0.0464
_reflns_number_gt                122
_reflns_number_total             127
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ic062192qsi20061117_071415.cif
_cod_data_source_block           (P(black))
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Numerical' changed to 'numerical'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     '-C -2zac;-2x'
_cod_original_sg_symbol_H-M      'C m c e'
_cod_original_formula_sum        P1
_cod_database_code               4307698