<i>cis</i>-Bis(acetylacetonato)diaquachromium(III) perchlorate monohydrate
Arulsamy, Navamoney; Crawford, Jared L.; Acta Crystallographica Section E 63 (2007) m2307–m2307; doi:10.1107/S1600536807038688

data_2215047
_publ_section_title
;
 <i>cis</i>-Bis(acetylacetonato)diaquachromium(III) perchlorate
 monohydrate
;
_journal_coeditor_code           CI2419
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2307
_journal_page_last               m2307
_journal_paper_doi               10.1107/S1600536807038688
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cr (C5 H7 O2)2 (H2 O)2] Cl O4, H2 O'
_chemical_formula_moiety         'C10 H18 Cr O6, Cl O4, H2 O'
_chemical_formula_sum            'C10 H20 Cl Cr O11'
_chemical_formula_weight         403.71
_chemical_name_systematic
;
<i>cis</i>-Bis(acetylacetonato)diaquachromium(III) perchlorate monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.036(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9811(3)
_cell_length_b                   14.8470(5)
_cell_length_c                   12.0093(4)
_cell_measurement_reflns_used    8910
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.37
_cell_measurement_theta_min      2.19
_cell_volume                     1769.78(10)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2004b)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            38774
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.846
_exptl_absorpt_correction_T_max  0.8944
_exptl_absorpt_correction_T_min  0.7759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004a)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rectangular prism'
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.481
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         4051
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0777P)^2^+0.8712P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1583
_reflns_number_gt                2771
_reflns_number_total             4051
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2419.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2215047
_cod_database_fobs_code          2215047