Charge-density distribution in sodium bis(4-nitrophenyl)phosphate
Starynowicz, Przemysław; Lis, Tadeusz; Acta Crystallographica Section B 70 (2014) 723–731; doi:10.1107/S2052520614010439

data_2105960
_publ_section_title
;
 Charge-density distribution in sodium bis(4-nitrophenyl)phosphate
;
_journal_coeditor_code           PI5018
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              723
_journal_page_last               731
_journal_paper_doi               10.1107/S2052520614010439
_journal_volume                  70
_journal_year                    2014
_chemical_formula_sum            'C12 H8 N2 Na O8 P'
_chemical_formula_weight         362.16
_chemical_name_systematic
; 
sodium bis(4-nitrophenyl)phosphate 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '25-Sep-09 T13:07:10-00:00'
_audit_creation_method           'XD routine XDCIF'
_audit_update_record
;
2014-06-19 # Formatted by IUCr publCIF

2014-06-19 # Formatted by IUCr publCIF

2014-06-19 # Formatted by IUCr publCIF
;
_cell_angle_alpha                103.93(3)
_cell_angle_beta                 105.94(3)
_cell_angle_gamma                106.35(3)
_cell_formula_units_Z            2
_cell_length_a                   6.9661(16)
_cell_length_b                   9.843(3)
_cell_length_c                   11.215(3)
_cell_measurement_reflns_used    64250
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      73.6333
_cell_measurement_theta_min      3.1464
_cell_volume                     666.0(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_diffrn_ambient_temperature      80(2)
_diffrn_detector_area_resol_mean 10.3456
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            118238
_diffrn_reflns_reduction_process
;
 Scaled and merged with SORTAV
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         73.6333
_diffrn_reflns_theta_min         3.1464
_exptl_absorpt_coefficient_mu    0.290
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.893
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Analytical numeric absorption correction using a multifaceted crystal
   model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.6248
_exptl_crystal_size_mid          0.3618
_exptl_crystal_size_min          0.3253
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       0.184(5)
_refine_ls_extinction_expression
;
        Becker, P.J. & Coppens, P. (1974) Acta Cryst., A30, 129-153.
;
_refine_ls_extinction_method     'Becker-Coppens type 1 Gaussian   isotropic'
_refine_ls_goodness_of_fit_ref   1.459
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         16041
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.019
_refine_ls_R_factor_gt           0.013
_refine_ls_shift/su_max          0.00001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
        calc w1 = [Fo*sqrt(w2) + sqrt(Fo^2^w2^2^ + sqrt(w2^2^))]^2^
        where
     calc w2 = q/[s^2^(Fo^2^) + (0.00 P)^2^ + 0.00 P + 0.00 + 0.00 sin(th)]
     where P = (0.3333 Fo^2^ + 0.6667 Fc^2^)
           q = 1.0
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.013
_reflns_number_gt                23369
_reflns_number_total             27119
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            pi5018sup1.cif
_cod_data_source_block           I
_cod_database_code               2105960
_publcif_datablock.id            {103d127b-8998-4990-a257-8f806e58c20c}
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n