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_4305942
_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            'C28 H24 Ca Cl2 N4 O12'
_chemical_formula_weight         719.49
_chemical_name_systematic
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 ? 
;
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_cell_length_b                   13.927(4)
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_computing_cell_refinement       'Bruker SMART'
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_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
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_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'CCD area detector'
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_diffrn_radiation_monochromator  graphite
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_exptl_absorpt_coefficient_mu    0.466
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_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.612
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0732P)^2^+5.5577P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_data_source_file            ic8008656_si_002.cif
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_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.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' 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_original_cell_volume        1482.5(8)
_cod_database_code               4305942