<i>trans</i>-Bis(acetylacetonato)diaquachromium(III) perchlorate monohydrate
Arulsamy, Navamoney; Crawford, Jared L.; Acta Crystallographica Section E 63 (2007) m3128–m3128; doi:10.1107/S1600536807059417

data_2216541
_publ_section_title
;
 <i>trans</i>-Bis(acetylacetonato)diaquachromium(III) perchlorate
 monohydrate
;
_journal_coeditor_code           HJ3062
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3128
_journal_page_last               m3128
_journal_paper_doi               10.1107/S1600536807059417
_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>trans</i>-Bis(acetylacetonato)diaquachromium(III) perchlorate monohydrate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.9250(10)
_cell_angle_beta                 98.2540(10)
_cell_angle_gamma                98.3880(10)
_cell_formula_units_Z            2
_cell_length_a                   8.47350(10)
_cell_length_b                   10.10220(10)
_cell_length_c                   10.31650(10)
_cell_measurement_reflns_used    3912
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.15
_cell_measurement_theta_min      2.78
_cell_volume                     863.264(16)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2004b)'
_computing_publication_material  'SHELXTL (Sheldrick, 2004b)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2004b)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2004b)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART 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  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8216
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.867
_exptl_absorpt_correction_T_max  0.8992
_exptl_absorpt_correction_T_min  0.8124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004a)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular_prism
_exptl_crystal_F_000             418
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.306
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         4395
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0604P)^2^+0.1291P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1198
_reflns_number_gt                3304
_reflns_number_total             4395
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            hj3062.cif
_cod_data_source_block           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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2216541
_cod_database_fobs_code          2216541