Di-μ-methoxo-κ^4^<i>O</i>:<i>O</i>-bis[bis(1,3-diphenylpropane-1,3-dionato- κ^2^<i>O</i>,<i>O</i>')chromium(III)]
Abbati, Gian Luca; Acta Crystallographica, Section E 61 (2005) o1655–o1657; doi:10.1107/S1600536805023469

data_2206538
_publ_section_title
;
Di-\m-methoxo-\k^4^<i>O</i>:<i>O</i>-bis[bis(1,3-diphenylpropane-1,3-dionato-
\k^2^<i>O</i>,<i>O</i>')chromium(III)]
;
_journal_coeditor_code           RZ6108
_journal_issue                   8
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o1655
_journal_page_last               o1657
_journal_paper_doi               10.1107/S1600536805023469
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cr2 (C H3 O)2 (C15 H11 O2)4]'
_chemical_formula_moiety         'C62 H50 Cr2 O10'
_chemical_formula_sum            'C62 H50 Cr2 O10'
_chemical_formula_weight         1059.02
_chemical_name_common            Cr2-dibenzoylmethane
_chemical_name_systematic
;
Di-\m-methoxo-\k^4^O:O-bis[bis(1,3-diphenylpropane-1,3-dionato-
\k^2^O,O')chromium(III)]
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                79.16(2)
_cell_angle_beta                 87.389(10)
_cell_angle_gamma                81.635(10)
_cell_formula_units_Z            1
_cell_length_a                   9.618(2)
_cell_length_b                   10.905(2)
_cell_length_c                   13.030(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      14.17
_cell_measurement_theta_min      8.02
_cell_volume                     1327.7(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius CAD 4'
_diffrn_measurement_method       \w/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  0.0455
_diffrn_reflns_av_sigmaI/netI    0.1324
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8032
_diffrn_reflns_theta_full        29.98
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.469
_exptl_absorpt_correction_T_max  0.9330
_exptl_absorpt_correction_T_min  0.8345
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            green--brown
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_meas      1.330(10)
_exptl_crystal_density_method    'flotation in MeOH/CHBr~3~'
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             550
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.483
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         7716
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.1962
_refine_ls_R_factor_gt           0.0553
_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^)+(0.091P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1927
_reflns_number_gt                2954
_reflns_number_total             7716
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz6108.cif
_cod_database_code               2206538