Thermodynamics and hydration of the europium complexes of a nitrogen heterocycle methane-1,1-diphosphonic acid
Jensen, Mark P.; Beitz, James V.; Rogers, Robin D.; Nash, Kenneth L.; Journal of the Chemical Society, Dalton Transactions  (2000) 3058–; doi:10.1039/b004038j

data_7009850
_publ_section_title
;
 Thermodynamics and hydration of the europium complexes of a nitrogen
 heterocycle methane-1,1-diphosphonic acid
;
_journal_issue                   18
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3058
_journal_paper_doi               10.1039/b004038j
_journal_year                    2000
_chemical_compound_source        'satd 1M NaClO4 '
_chemical_formula_sum            'C6 H15 N O6 P2'
_chemical_formula_weight         259.13
_chemical_name_common            PMDPA
_chemical_name_systematic
'N-piperidinomethane-1,1-methanediphosphonic acid'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 95.591(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0583(4)
_cell_length_b                   6.4558(3)
_cell_length_c                   18.8222(10)
_cell_measurement_reflns_used    4171
_cell_measurement_temperature    173(2)
_cell_volume                     974.52(8)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_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  0.0787
_diffrn_reflns_av_sigmaI/netI    0.0806
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            4861
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.457
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_description       fragment
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.982
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       0.0131(39)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.166
_refine_ls_goodness_of_fit_obs   1.178
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         2284
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.285
_refine_ls_restrained_S_obs      1.178
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_obs          0.0753
_refine_ls_shift/esd_max         -0.195
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      '0.1029, 2.4858'
_refine_ls_wR_factor_all         0.2297
_refine_ls_wR_factor_obs         0.1973
_reflns_number_observed          1992
_reflns_number_total             2289
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b004038j.txt
_cod_data_source_block           acid
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7009850