2-Pyridylmethylphosphonic acid: a flexible, multi-dentate ligand for metal phosphonates
Zavras, Athanasios; Fry, Julie A.; Beavers, Christine M.; Talbo, Gert H.; Richards, Anne F.; CrystEngComm 13 (2011) 3551–; doi:10.1039/c0ce00969e

data_7205880
_publ_section_title
;
 2-Pyridylmethylphosphonic acid: a flexible, multi-dentate ligand for
 metal phosphonates
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              3551
_journal_paper_doi               10.1039/c0ce00969e
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C12 H18 Mn N2 O8 P2, 2(Cl O4) '
_chemical_formula_sum            'C12 H18 Cl2 Mn N2 O16 P2'
_chemical_formula_weight         634.06
_chemical_name_common            (((2PyHCH2PO3H)Mn(H2O))(ClO4))N
_chemical_name_systematic
;
?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.450(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.3278(17)
_cell_length_b                   8.2658(10)
_cell_length_c                   10.1631(13)
_cell_measurement_reflns_used    2216
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      28.1915
_cell_measurement_theta_min      4.079
_cell_volume                     1110.2(2)
_computing_cell_refinement       'Bruker SAINT+ v. 6.36a'
_computing_data_collection       'Bruker SMART v. 5.626'
_computing_data_reduction        'Bruker SAINT+ v. 6.36a'
_computing_molecular_graphics    'XP, Bruker SHELXTL v. 6.12'
_computing_publication_material  'XCIF, Bruker SHELXTL v. 6.12'
_computing_structure_refinement  'XL, Bruker SHELXTL v. 6.12'
_computing_structure_solution    'XS, Bruker SHELXTL v. 6.12'
_diffrn_ambient_temperature      213(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker SMART 1000'
_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  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9359
_diffrn_reflns_theta_full        26.25
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        <0.01
_exptl_absorpt_coefficient_mu    1.064
_exptl_absorpt_correction_T_max  0.9780
_exptl_absorpt_correction_T_min  0.9759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS: SAINT+, 2001'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.897
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             642
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.011
_refine_diff_density_max         2.190
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2645
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0749
_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^)+(0.0806P)^2^+17.0420P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2358
_refine_ls_wR_factor_ref         0.2525
_reflns_number_gt                2197
_reflns_number_total             2645
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00969e.txt
_cod_data_source_block           1cbsav
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7205880