Layered poly[μ~2~-aqua-μ~3~-dimethylformamide-di-μ~3~-phenylphosphonato-dipotassium]
Siquiera, Márcia R.; Facco, Janaina T.; Lang, Ernesto S.; Lorenzini, Fabiane; Rizzatti, Mara R.; Ellena, Javier; Burrow, Robert A.; Acta Crystallographica Section C 61 (2005) m161–m164; doi:10.1107/S0108270105001526

data_2014858
_publ_section_title
;Layered
 poly[\m~2~-aqua-\m~3~-dimethylformamide-di-\m~3~-phenylphosphonato-dipotassium]
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m161
_journal_page_last               m164
_journal_paper_doi               10.1107/S0108270105001526
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[K2 (C3 H7 N O) (C6 H6 O3 P)2 (H2 O)]'
_chemical_formula_moiety         'C15 H21 K2 N O8 P2'
_chemical_formula_sum            'C15 H21 K2 N O8 P2'
_chemical_formula_weight         483.47
_chemical_name_common
;
poly[\m~2~-aqua-m~3~-dimethylformide-bis(\m~3~-phenylphosphonato)dipotassium]
;
_chemical_name_systematic
;
poly[\m~2~-aqua-m~3~-dimethylformide-bis(\m~3~-phenylphosphonato)dipotassium]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 115.545(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.988(5)
_cell_length_b                   8.264(5)
_cell_length_c                   16.684(5)
_cell_measurement_reflns_used    16207
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.022
_cell_measurement_theta_min      0.407
_cell_volume                     2113.3(16)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius, 2000)'
_computing_data_reduction
'HKL Denzo (Otwinowski & Minor, 1997) and Scalepack'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f or \w scans?'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25724
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_T_max  0.9505
_exptl_absorpt_correction_T_min  0.9010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Blessing, 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.52
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.451
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         4152
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0612P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1158
_reflns_number_gt                2927
_reflns_number_total             4152
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1691.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2014858
_cod_database_fobs_code          2014858