C2-Symmetric ligands containing hydrogen bond donors: synthesis and properties of Cu(II) complexes of 2,6-bis[N,N'-(2-carboxamidophenyl)carbamoyl]pyridine
Zahida Shirin; Joel Thompson; Louise Liable-Sands; Glenn P. A. Yap; Arnold L. Rheingold; A. S. Borovik; J. Chem. Soc., Dalton Trans.  (2002) 1714–1720; doi:10.1039/b107166c

data_7011069
_publ_section_title
;
 C2-Symmetric ligands containing hydrogen bond donors: synthesis and
 properties of Cu(II) complexes of
 2,6-bis[N,N'-(2-carboxamidophenyl)carbamoyl]pyridine
;
_journal_issue                   8
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1714
_journal_page_last               1720
_journal_paper_doi               10.1039/b107166c
_journal_year                    2002
_chemical_formula_sum            'C41.25 H34.5 Cl0.5 Fe2 N5 O4'
_chemical_formula_weight         793.66
_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                75.037(9)
_cell_angle_beta                 87.880(8)
_cell_angle_gamma                79.788(13)
_cell_formula_units_Z            2
_cell_length_a                   9.5498(15)
_cell_length_b                   12.0114(14)
_cell_length_c                   16.472(2)
_cell_measurement_reflns_used    44
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      12.52
_cell_measurement_theta_min      2.52
_cell_volume                     1796.4(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker 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  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5591
_diffrn_reflns_theta_full        22.49
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         2.56
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.895
_exptl_absorpt_correction_T_max  0.9158
_exptl_absorpt_correction_T_min  0.7159
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             819
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.859
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         4607
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          1.913
_refine_ls_shift/su_mean         0.038
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1535
_refine_ls_wR_factor_ref         0.1654
_reflns_number_gt                3144
_reflns_number_total             4607
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b107166c.txt
_cod_data_source_block           boro38
_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 
;
_cod_original_cell_volume        1796.3(4)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C41.25 H34.50 Cl0.50 Fe2 N5 O4'
_cod_database_code               7011069