Unexpected formation and crystal structures of the mixed ligand complexes [Cu(OAc)(bipy)2]Cl.4H2O.1/2MeOH and [Co(OH2)2(phen)2](AcO)2. 6H2O
Carballo, Rosa; Covelo, Berta; Vazquez-Lopez, Ezequiel M.; Garcia-Martinez, Emilia; Z. Anorg. Allg. Chem. 629 (2003) 244–248; doi:10.1002/zaac.200390039

data_1100150
_publ_section_title
;
 Unexpected formation and crystal structures of the mixed ligand
 complexes [Cu(OAc)(bipy)2]Cl.4H2O.1/2MeOH and [Co(OH2)2(phen)2](AcO)2.
 6H2O
;
_journal_name_full               'Z. Anorg. Allg. Chem.'
_journal_page_first              244
_journal_page_last               248
_journal_paper_doi               10.1002/zaac.200390039
_journal_volume                  629
_journal_year                    2003
_chemical_formula_sum            'C22.5 H29 Cl Cu N4 O6.5'
_chemical_formula_weight         558.49
_chemical_name_systematic
;
 (Acetato-O)-bis(2,2'-bipyridine-N,N')copper(II) chloride
 tetrahydrate methanol hemisolvate
;
_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
_cell_angle_alpha                96.512(2)
_cell_angle_beta                 104.786(2)
_cell_angle_gamma                92.260(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8328(8)
_cell_length_b                   10.5365(10)
_cell_length_c                   14.4604(14)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     1289.5(2)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.881
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0641
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7881
_diffrn_reflns_theta_full        28.04
_diffrn_reflns_theta_max         28.04
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.996
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8284
_exptl_absorpt_correction_type   SADABS
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             580
_exptl_crystal_size_max          .38
_exptl_crystal_size_mid          .34
_exptl_crystal_size_min          .17
_refine_diff_density_max         1.126
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         5513
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0611
_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^)+(0.1100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1712
_refine_ls_wR_factor_ref         0.1822
_reflns_number_gt                3912
_reflns_number_total             5513
_reflns_threshold_expression     >2sigma(I)
_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_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C22.50 H29 Cl Cu N4 O6.50'
_cod_database_code               1100150