A Novel 1D-AF Hybrid Organic-Inorganic Chromium(II) Methyl Phosphonate Dihydrate: Synthesis, X-Ray Crystal and Molecular Structure, and Magnetic Properties
Elvira M. Bauer; Carlo Bellitto; Patrizia Imperatori; Guido Righini; Marcello Colapietro; Gustavo Portalone; Carlos J. Gómez-García; Inorganic Chemistry 49 (2010) 7472–7477; doi:10.1021/ic1009362

data_4316277
_publ_section_title
;
 A Novel 1D-AF Hybrid Organic-Inorganic Chromium(II) Methyl Phosphonate
 Dihydrate: Synthesis, X-Ray Crystal and Molecular Structure, and Magnetic
 Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7472
_journal_page_last               7477
_journal_paper_doi               10.1021/ic1009362
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C H5 Cr O5 P'
_chemical_formula_weight         180.017
_chemical_name_systematic        'Chromium(II) Methyl Phosphonate Dihydrate'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_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                   4.4714(5)
_cell_length_b                   6.8762(7)
_cell_length_c                   19.180(2)
_cell_measurement_temperature    298(2)
_cell_volume                     589.71(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            1817
_diffrn_reflns_theta_full        26.48
_diffrn_reflns_theta_max         26.48
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    2.148
_exptl_absorpt_correction_T_max  0.8469
_exptl_absorpt_correction_T_min  0.6732
_exptl_crystal_density_diffrn    2.028
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         662
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0402
_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^)+(0.0527P)^2^+1.0036P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1078
_reflns_number_gt                532
_reflns_number_total             662
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1009362_si_001.cif
_cod_data_source_block           cr(ii)fosfon
_cod_original_cell_volume        589.73(11)
_cod_original_formula_sum        'C1 H5 Cr1 O5 P1'
_cod_database_code               4316277