Metal Ion Complexing Properties of the Highly Preorganized Ligand 2,9-bis(Hydroxymethyl)-1,10-phenanthroline: A Crystallographic and Thermodynamic Study
Raymond T. Gephart; Neil J. Williams; Joseph H. Reibenspies; Alvaro S. De Sousa; Robert D. Hancock; Inorganic Chemistry 47 (2008) 10342–10348; doi:10.1021/ic8008656

data_4305941
_publ_section_title
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Metal Ion Complexing Properties of the Highly Preorganized Ligand
2,9-bis(Hydroxymethyl)-1,10-phenanthroline: A Crystallographic and
Thermodynamic Study
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10342
_journal_page_last               10348
_journal_paper_doi               10.1021/ic8008656
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C14 H12 Cl2 N2 O11 Pb'
_chemical_formula_weight         662.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.427(3)
_cell_angle_beta                 78.403(13)
_cell_angle_gamma                80.053(11)
_cell_formula_units_Z            2
_cell_length_a                   8.84380(10)
_cell_length_b                   9.0751(15)
_cell_length_c                   12.178(2)
_cell_measurement_reflns_used    2
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      5.15
_cell_measurement_theta_min      676.00
_cell_volume                     915.0(2)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.874
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_device_type  'MWPC area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2648
_diffrn_reflns_theta_full        58.80
_diffrn_reflns_theta_max         58.80
_diffrn_reflns_theta_min         3.82
_exptl_absorpt_coefficient_mu    21.254
_exptl_absorpt_correction_T_max  0.6759
_exptl_absorpt_correction_T_min  0.5681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   twinabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.404
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.628
_refine_diff_density_min         -2.486
_refine_diff_density_rms         0.303
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         2770
_refine_ls_number_restraints     174
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0665
_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^)+(0.1418P)^2^+4.7698P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1729
_refine_ls_wR_factor_ref         0.1944
_reflns_number_gt                2367
_reflns_number_total             2770
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8008656_si_001.cif
_cod_data_source_block           rh61
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
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_cod_database_code               4305941