4-Nitrophenyl phosphoric acid and its four different potassium salts: a solid state structure and kinetic study
Kuczek, Marian; Bryndal, Iwona; Lis, Tadeusz; CrystEngComm 8 (2006) 150–; doi:10.1039/b515789g

data_7203181
_publ_section_title
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 4-Nitrophenyl phosphoric acid and its four different potassium salts:
 a solid state structure and kinetic study
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              150
_journal_paper_doi               10.1039/b515789g
_journal_volume                  8
_journal_year                    2006
_chemical_formula_moiety         'C6 H12 K2 N O10 P'
_chemical_formula_sum            'C6 H12 K2 N O10 P'
_chemical_formula_weight         367.34
_chemical_name_common
'DIPOTASSIUM 4-NITROPHENYL PHOSPHATE TETRAHYDRATE'
_chemical_name_systematic
;
DIPOTASSIUM 4-NITROPHENYL PHOSPHATE TETRAHYDRATE
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.529(4)
_cell_length_b                   7.131(3)
_cell_length_c                   31.914(6)
_cell_measurement_reflns_used    8608
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3.29
_cell_volume                     2851.3(16)
_computing_cell_refinement
'CrysAlis RED (Oxford Diffraction, Poland Sp. z o.o)'
_computing_data_collection
'CrysAlis CCD (Oxford Diffraction, Poland Sp. z o.o)'
_computing_data_reduction
'CrysAlis RED (Oxford Diffraction, Poland Sp. z o.o)'
_computing_molecular_graphics    'SHELXL-NT V5.1, Bruker AXS 1999'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'KUMA KM4CCD \k-geometry diffractometr'
_diffrn_measurement_method       \w
_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  0.0783
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            23007
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
XPREP-Brucker Analytical X-ray Systems, 1997
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3667
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0531P)^2^+1.0047P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1168
_reflns_number_gt                2811
_reflns_number_total             3667
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b515789g.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'ORTHORHOMBIC' changed to 'orthorhombic'
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 
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_cod_database_code               7203181