Diaqua-μ~3~-oxido-hexakis(μ~2~-trichloroacetato-κ^2^<i>O</i>:<i>O</i>')(trichloroacetato-κ<i>O</i>)trichromium(III) acetonitrile trisolvate
Soume, B. B. Mougang D.; Yahya, Rosiyah; Gan, Seng Neon; Ng, Seik Weng; Acta Crystallographica Section E 64 (2008) m1175–; doi:10.1107/S1600536808025798

data_2219447
_publ_section_title
;Diaqua-\m~3~-oxido-hexakis(\m~2~-trichloroacetato-\k^2^<i>O</i>:<i>O</i>')(trichloroacetato-\k<i>O</i>)trichromium(III)
 acetonitrile trisolvate
;
_journal_coeditor_code           TK2293
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1175
_journal_paper_doi               10.1107/S1600536808025798
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cr3 (C2 Cl3 O2)7 O (H2 O)2] , 3C2 H3 N'
_chemical_formula_moiety         'C14 H4 Cl12 Cr3 O17 , 3C2 H3 N'
_chemical_formula_sum            'C20 H13 Cl21 Cr3 N3 O17'
_chemical_formula_weight         1467.78
_chemical_name_systematic
;
Diaqua-\m~3~-oxido-hexakis(\m~2~-trichloroacetato-
\k^2^<i>O</i>:<i>O</i>')(trichloroacetato-\k<i>O</i>)trichromium(III)
acetonitrile trisolvate
;
_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           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 95.3550(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6307(6)
_cell_length_b                   19.4810(10)
_cell_length_c                   22.9490(10)
_cell_measurement_reflns_used    9535
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.2
_cell_volume                     5177.0(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       \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  0.029
_diffrn_reflns_av_sigmaI/netI    0.039
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            29504
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.4
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.764
_exptl_absorpt_correction_T_max  0.778
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2876
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.42
_refine_diff_density_min         -0.74
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         11718
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          0.053
_refine_ls_R_factor_gt           0.041
_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^)+(0.0626P)^2^+7.2035P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.107
_refine_ls_wR_factor_ref         0.118
_reflns_number_gt                9590
_reflns_number_total             11718
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2293.cif
_cod_data_source_block           I
_cod_original_cell_volume        5177.0(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2219447
_cod_database_fobs_code          2219447