Aquachloridobis(2-ethoxy-6-formylphenolato-κ^2^<i>O</i>^1^,<i>O</i>^6^)chromium(III) acetonitrile hemisolvate
Ghelenji, Safoora; Kargar, Hadi; Sharafi, Zahra; Kia, Reza; Acta Crystallographica Section E 67 (2011) m1393–; doi:10.1107/S1600536811037275

data_2232048
_publ_section_title
;
 Aquachloridobis(2-ethoxy-6-formylphenolato-\k^2^<i>O</i>^1^,<i>O</i>^6^)chromium(III)
 acetonitrile hemisolvate
;
_journal_coeditor_code           RZ2636
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1393
_journal_paper_doi               10.1107/S1600536811037275
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cr (C9 H9 O3)2 Cl (H2 O)], 0.5C2 H3 N'
_chemical_formula_moiety         'C18 H20 Cl Cr O7, 0.5(C2 H3 N)'
_chemical_formula_sum            'C19 H21.5 Cl Cr N0.5 O7'
_chemical_formula_weight         456.32
_chemical_name_systematic
;
Aquachloridobis(2-ethoxy-6-formylphenolato-
\k^2^<i>O</i>^1^,<i>O</i>^6^)chromium(III) acetonitrile hemisolvate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.824(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.292(3)
_cell_length_b                   10.1211(10)
_cell_length_c                   20.953(3)
_cell_measurement_reflns_used    1749
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      29.52
_cell_measurement_theta_min      2.23
_cell_volume                     4089.1(10)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2009)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2009)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Stoe IPDS 2T Image Plate'
_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  0.0702
_diffrn_reflns_av_sigmaI/netI    0.1486
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9374
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.94
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.729
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'[MULABS (Blessing, 1995) in PLATON (Spek, 2009)]'
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.326
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.801
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         4371
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.801
_refine_ls_R_factor_all          0.1399
_refine_ls_R_factor_gt           0.0508
_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^)+(0.0193P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0784
_reflns_number_gt                2108
_reflns_number_total             4371
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2636.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C19 H21.5 Cl1 Cr1 N0.5 O7'
_cod_database_code               2232048
_cod_database_fobs_code          2232048