Reactions of the triply-bonded complex cis-Re2(�-O2CCH3)2Cl2(�-dppm)2 with pyridine carboxylic acids. The isolation and structural characterization of a third structural isomer of Re2(dipic)Cl2(�-dppm)2 (dipic = pyridine-2,6-dicarboxylate)
Chattopadhyay, Swarup; Fanwick, Phillip E.; Walton, Richard A.; Dalton Transactions  (2003) 3617–; doi:10.1039/b306331n

data_7013306
_publ_section_title
;
 Reactions of the triply-bonded complex
 cis-Re2(&#xFFFD;-O2CCH3)2Cl2(&#xFFFD;-dppm)2 with pyridine carboxylic
 acids. The isolation and structural characterization of a third
 structural isomer of Re2(dipic)Cl2(&#xFFFD;-dppm)2 (dipic =
 pyridine-2,6-dicarboxylate)
;
_journal_issue                   18
_journal_name_full               'Dalton Transactions'
_journal_page_first              3617
_journal_paper_doi               10.1039/b306331n
_journal_year                    2003
_chemical_formula_moiety         'C57 H47 Cl2 N1 O4 P4 Re2,2(C1 H2 Cl2)'
_chemical_formula_sum            'C59 H51 Cl6 N O4 P4 Re2'
_chemical_formula_weight         1547.08
_chemical_name_systematic        ' ?'
_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_type_scat_source
'International Tables for Crystallography (Vol C)'
_audit_creation_date             23-09-02
_audit_creation_method           from_MolEN_and_SHELXL
_audit_update_record
;
?
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.0862(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.4967(4)
_cell_length_b                   15.3146(3)
_cell_length_c                   19.7094(4)
_cell_measurement_reflns_used    45465
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_cell_volume                     5876.4(2)
_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    PATTY_(DIRDIF99,_Beurskins,_1999)
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.9980
_diffrn_measured_fraction_theta_max 0.9980
_diffrn_measurement_device_type  Nonius_KappaCCD
_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.072
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            45465
_diffrn_reflns_theta_full        27.9
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    4.601
_exptl_absorpt_correction_T_max  0.5626
_exptl_absorpt_correction_T_min  0.3383
_exptl_absorpt_correction_type   refined_empirical_(Otwinowski_&_Minor,_1996
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.75
_exptl_crystal_description       needle
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.79
_refine_diff_density_min         -2.56
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    H_atoms_riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         13932
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.044
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.0672P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3  '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.104
_reflns_number_gt                11630
_reflns_number_total             13990
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            b306331n.txt
_cod_data_source_block           SWCH6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_geom_angle_publ_flag'
value 'YES' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (137
times).

'_geom_bond_publ_flag' value 'YES' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (86 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C59 H51 Cl6 N1 O4 P4 Re2'
_cod_database_code               7013306