Triaqua-μ~3~-oxo-hexa-μ~2~-propionato-κ^12^<i>O</i>:<i>O</i>'-trichromium(III) nitrate hemihydrate
Xia, Wen-Sheng; Radosevich, Jennifer; Ellern, Arkady; Acta Crystallographica Section E 62 (2006) m1213–m1215; doi:10.1107/S160053680601556X

data_2209266
_publ_section_title
;Triaqua-\m~3~-oxo-hexa-\m~2~-propionato-\k^12^<i>O</i>:<i>O</i>'-trichromium(III)
 nitrate hemihydrate
;
_journal_coeditor_code           NG2020
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1213
_journal_page_last               m1215
_journal_paper_doi               10.1107/S160053680601556X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cr3 (C3 H5 O2)6 O (H2 O)3] N O3, 0.5H2 O'
_chemical_formula_moiety         'C18 H36 Cr3 O16 +, N O3 -, 0.5H2 O'
_chemical_formula_sum            'C18 H37 Cr3 N O19.5'
_chemical_formula_weight         735.49
_chemical_name_systematic
;
Triaqua-\m~3~-oxo-hexa-\m~2~-propionato-\k^12^O:O'-trichromium(II)
nitrate hemihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 103.549(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   31.836(8)
_cell_length_b                   12.844(3)
_cell_length_c                   31.837(7)
_cell_measurement_reflns_used    996
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.06
_cell_measurement_theta_min      2.63
_cell_volume                     12656(5)
_computing_cell_refinement       SMART-NT
_computing_data_collection       'SMART-NT (Bruker, 2001)'
_computing_data_reduction        'SAINT-NT  (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL-NT (Bruker, 2000)'
_computing_publication_material  SHELXTL-NT
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 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  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            52397
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    1.090
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6080
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.593
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         12916
_refine_ls_number_restraints     276
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0605P)^2^+29.355P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1263
_reflns_number_gt                9325
_reflns_number_total             12916
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2020.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C18 H37 Cr3 N O19.50'
_cod_database_code               2209266
_cod_database_fobs_code          2209266