Reactions of the Dirhenium(II) Complex Re2Cl4(μ-dppm)2 with Pyridinecarboxylic Acids. Examples of Bidentate O,O versus N,O Coordination and Tridentate O,N,O Coordination and Structural Isomers That Contain the Pyridine-2,6-dicarboxylate Ligand
Swarup Chattopadhyay; Phillip E. Fanwick; Richard A. Walton; Inorganic Chemistry 42 (2003) 5924–5931; doi:10.1021/ic030153y

data_4314221
_publ_contact_author_address
;    Department of Chemistry
      Purdue University
      560 Oval Dr.
      W. Lafayette
      IN 47907-2084
      USA
;
_publ_contact_author_email       fanwick@.xray.chem.purdue.edu
_publ_contact_author_fax         1(765)4940239
_publ_contact_author_name        'Phillip E. Fanwick'
_publ_contact_author_phone       1(765)4944572
_publ_section_title
;
 Reactions of the Dirhenium(II) Complex Re2Cl4(\m-dppm)2 with
 Pyridinecarboxylic Acids. Examples of Bidentate O,O versus N,O
 Coordination and Tridentate O,N,O Coordination and Structural Isomers
 That Contain the Pyridine-2,6-dicarboxylate Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5924
_journal_page_last               5931
_journal_paper_doi               10.1021/ic030153y
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         '2(C36 H30 N1 P2),H2 O1,C7 H3 N1 O4'
_chemical_formula_sum            'C85 H77 N3 O7 P4'
_chemical_formula_weight         1376.47
_chemical_name_systematic        ' ?'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_type_scat_source
'International Tables for Crystallography (Vol C)'
_audit_creation_date             10-02-03
_audit_creation_method           from_MolEN_and_SHELXL
_audit_update_record             ' ?'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.2803(5)
_cell_length_b                   23.5958(4)
_cell_length_c                   14.4185(3)
_cell_measurement_reflns_used    30218
_cell_measurement_temperature    150
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1
_cell_volume                     7239.9(3)
_computing_cell_refinement       DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_data_collection       Collect_(Nonius,_1998)
_computing_data_reduction        DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_molecular_graphics
;
     ORTEP (Johnson, 1976)
     PLUTON (Spek, 1991)
;
_computing_publication_material  CIF_VAX_MolEN_(Fair,_1990)
_computing_structure_refinement  SHELX97_(Sheldrick,_1997)
_computing_structure_solution    Direct_methods_(SIR2002,_Burla_et_al.,_2003)
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.9959
_diffrn_measured_fraction_theta_max 0.9959
_diffrn_measurement_device_type  Nonius_KappaCCD
_diffrn_measurement_method       \w
_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            30218
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  0.9729
_exptl_absorpt_correction_T_min  0.7542
_exptl_absorpt_correction_type   multi-scan_(Otwinowski_&_Minor,_
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.26
_exptl_crystal_description       plate
_exptl_crystal_F_000             2896
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    H_atoms_riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         6524
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.046
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.0517P)^2^+4.6248P] where P=(Fo^2^+2Fc^2^)/3  '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.117
_reflns_number_gt                5771
_reflns_number_total             6537
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            ic030153y.cif
_cod_data_source_block           '[PPN]2dipic.H2O'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4314221