Comparison of the Structure and Magnetic Order in a Series of Layered Ni(II) Organophosphonates, Ni[(RPO3)(H2O)] (R = C6H5, CH3, C18H37)
Elvira M. Bauer; Carlo Bellitto; Guido Righini; Marcello Colapietro; Gustavo Portalone; Marc Drillon; Pierre Rabu; Inorganic Chemistry 47 (2008) 10945–10952; doi:10.1021/ic801124z

data_4306282
_publ_contact_author_address
;
Chemistry Department
University of Rome I "La Sapienza"
P.le A. Moro, 5
I-00185 Rome
Italy
;
_publ_contact_author_email       g.portalone@caspur.it
_publ_contact_author_fax         '39 6 4991 3819'
_publ_contact_author_name        'Prof. Gustavo Portalone'
_publ_contact_author_phone       '39 6 4991 3106'
_publ_section_title
;
Comparison of the Structure and Magnetic Order in a Series of Layered
Ni(II) Organophosphonates, Ni[(RPO3)(H2O)] (R = C6H5, CH3, C18H37)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10945
_journal_page_last               10952
_journal_paper_doi               10.1021/ic801124z
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C6 H4 Ni O4  P'
_chemical_formula_sum            'C6 H4 Ni O4 P'
_chemical_formula_weight         229.75
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           31
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
WinGX routine CIF_UPDATE,
SHELXL-97
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.54853(19)
_cell_length_b                   14.3919(5)
_cell_length_c                   4.79766(13)
_cell_measurement_reflns_used    39560
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      32.55
_cell_measurement_theta_min      2.83
_cell_volume                     383.11(2)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.3 (release 10-04-2006 CrysAlis171 .NET)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.3 (release 10-04-2006 CrysAlis171 .NET)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.3 (release 10-04-2006 CrysAlis171 .NET)
;
_computing_molecular_graphics    'WinGX (Farrugia, 1997)'
_computing_publication_material  'WinGX(Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 16.0696
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur S CCD'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            39560
_diffrn_reflns_theta_full        32.55
_diffrn_reflns_theta_max         32.55
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    2.705
_exptl_absorpt_correction_T_max  0.873
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    1.992
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablets
_exptl_crystal_F_000             230
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1467
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0526P)^2^+0.5711P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0920
_reflns_number_gt                1420
_reflns_number_total             1467
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic801124z_si_002.cif
_cod_data_source_block           (I)
_cod_original_formula_sum        'C6 H4 Ni O4  P'
_cod_database_code               4306282