{M(C5H4N)CH(OH)PO3}(H2O) (M = Mn, Fe, Co): layered compounds based on [hydroxy(4-pyridyl)methyl]phosphonate
Yi, Xiao-Yi; Zheng, Li-Min; Xu, Wei; Chen, Jie-Sheng; Dalton Transactions  (2003) 953–; doi:10.1039/b210491a

data_7012383
_publ_section_title
;
 {M(C5H4N)CH(OH)PO3}(H2O)&#x00A0;(M = Mn, Fe, Co): layered compounds
 based on [hydroxy(4-pyridyl)methyl]phosphonate
;
_journal_issue                   5
_journal_name_full               'Dalton Transactions'
_journal_page_first              953
_journal_paper_doi               10.1039/b210491a
_journal_year                    2003
_chemical_formula_sum            'C6 H8 Co N O5 P'
_chemical_formula_weight         264.03
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 121.818(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.737(4)
_cell_length_b                   5.1613(8)
_cell_length_c                   16.318(2)
_cell_measurement_reflns_used    1867
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.081
_cell_measurement_theta_min      2.558
_cell_volume                     1627.2(4)
_computing_cell_refinement       'Bruker SAINT software (Bruker, 1999)'
_computing_data_collection       'Siemens SMART software (Siemens, 1996)'
_computing_data_reduction        'Bruker SAINT software (Bruker, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 4
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruke smart apex ccd'
_diffrn_measurement_method       ccd
_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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4413
_diffrn_reflns_theta_full        26.12
_diffrn_reflns_theta_max         26.12
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    2.299
_exptl_absorpt_correction_T_max  0.87596
_exptl_absorpt_correction_T_min  0.75609
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.156
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         1612
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0305
_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^)+(0.0478P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0774
_reflns_number_gt                1376
_reflns_number_total             1612
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b210491a.txt
_cod_data_source_block           {Co(C5H4N)CH(OH)PO3}(H2O)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7012383