Synthesis, magnetic behaviour, and X-ray structures of dinuclear copper complexes with multiple bridges. Efficient and selective catalysts for polymerization of 2,6-dimethylphenol
Ramaswamy Murugavel; Ramasamy Pothiraja; Nayanmoni Gogoi; Rodolphe Clérac; Lollita Lecren; Ray J. Butcher; Munirathinam Nethaji; Dalton Transactions  (2007) 2405–; doi:10.1039/b618559b

data_7005257
_publ_section_title
;
 Synthesis, magnetic behaviour, and X-ray structures of dinuclear
 copper complexes with multiple bridges. Efficient and selective
 catalysts for polymerization of 2,6-dimethylphenol
;
_journal_issue                   23
_journal_name_full               'Dalton Transactions'
_journal_page_first              2405
_journal_paper_doi               10.1039/b618559b
_journal_year                    2007
_chemical_formula_moiety         'C50 H60 Cu2 N8 O6 P2, 2(C12 H10 O2 P)'
_chemical_formula_sum            'C74 H80 Cu2 N8 O10 P4'
_chemical_formula_weight         1492.42
_chemical_melting_point          197.0(10)
_chemical_name_common            Copper-alkoxide-phosphinate
_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                71.321(3)
_cell_angle_beta                 61.987(2)
_cell_angle_gamma                69.552(3)
_cell_formula_units_Z            1
_cell_length_a                   13.206(2)
_cell_length_b                   13.439(2)
_cell_length_c                   13.497(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1945.9(5)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.924
_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  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15003
_diffrn_reflns_theta_full        28.41
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.688
_exptl_crystal_colour            'deep blue'
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             778
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         9035
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0870P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1306
_reflns_number_gt                7246
_reflns_number_total             9035
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b618559b.txt
_cod_data_source_block           rp243ms(Compound2)
_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 

The following automatic conversions were performed:

'_chemical_melting_point' value '196-198' was changed to '197.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1945.8(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7005257