Tetrakis[μ-2-(3-phenoxyphenyl)propionato-κ^2^<i>O</i>:<i>O</i>']bis[(dimethylformamide-κ<i>O</i>)copper(II)]
Agotegaray, Mariela A.; Quinzani, Oscar V.; Faccio, Ricardo; Goyenola, Cecilia; Mombrú, Álvaro W.; Acta Crystallographica Section E 64 (2008) m1612–m1613; doi:10.1107/S1600536808038786

data_2220062
_publ_section_title
Tetrakis[\m-2-(3-phenoxyphenyl)propionato-\k^2^<i>O</i>:<i>O</i>']bis[(dimethylformamide-\k<i>O</i>)copper(II)]
_journal_coeditor_code           BG2218
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1612
_journal_page_last               m1613
_journal_paper_doi               10.1107/S1600536808038786
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu2 (C15 H13 O3)4 (C3 H7 N O)2]'
_chemical_formula_moiety         'C66 H66 Cu2 N2 O14'
_chemical_formula_sum            'C66 H66 Cu2 N2 O14'
_chemical_formula_weight         1238.29
_chemical_name_systematic
;
Tetrakis[\m-2-(3-phenoxyphenyl)propionato-
\k^2^<i>O</i>:<i>O</i>']bis[(dimethylformamide-\k<i>O</i>)copper(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.85(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.142(8)
_cell_length_b                   11.580(8)
_cell_length_c                   23.891(6)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.58
_cell_measurement_theta_min      5.06
_cell_volume                     3037(3)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1993)
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1993)
;
_computing_data_reduction
;
MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1993)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC-7S'
_diffrn_measurement_method       \q/2\q
_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  0.0911
_diffrn_reflns_av_sigmaI/netI    0.1511
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            8818
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.768
_exptl_absorpt_correction_T_max  0.9272
_exptl_absorpt_correction_T_min  0.8616
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.540
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         6969
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.2103
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0755P)^2^+0.3252P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1504
_refine_ls_wR_factor_ref         0.2001
_reflns_number_gt                4101
_reflns_number_total             6969
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2218.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2220062
_cod_database_fobs_code          2220062