cis- and trans-Bis(benzoylacetonato)pyridinecopper(ii): co-crystallisation of isomers and reversible pyridine loss with retention of crystallinity
Lennartson, Anders; Håkansson, Mikael; Jagner, Susan; New Journal of Chemistry 31 (2007) 344–347; doi:10.1039/b615579k

data_7053693
_publ_section_title
;
 cis- and trans-Bis(benzoylacetonato)pyridinecopper(ii):
 co-crystallisation of isomers and reversible pyridine loss with retention
 of crystallinity
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              344
_journal_page_last               347
_journal_paper_doi               10.1039/b615579k
_journal_volume                  31
_journal_year                    2007
_chemical_formula_moiety         'C25 H23 Cu N O4'
_chemical_formula_sum            'C25 H23 Cu N O4'
_chemical_formula_weight         464.98
_chemical_name_common
'cis- and trans-bis(benzoylacetonato)pyridinecopper(ii)'
_chemical_name_systematic
;
cis- and trans-bis(benzoylacetonato)pyridinecopper(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_date             2006-01-10T15:05:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 94.616(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.7867(10)
_cell_length_b                   28.1721(26)
_cell_length_c                   15.7764(16)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      1.94
_cell_volume                     4335.6(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Rigaku R-AXIS IIc image plate system'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27034
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    1.039
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.855
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         7818
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.855
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0349P)^2^+7.1035P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0739
_reflns_number_gt                7288
_reflns_number_total             7818
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b615579ksup1.cif
_cod_data_source_block           di(bzac)pycopper(ii)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7053693