Acid-Base Equilibrium of Aqua-Chromium-Dioxolene Complexes Aimed at Formation of Oxo-Chromium Complexes
Kazushi Shiren; Koji Tanaka; Inorganic Chemistry 41 (2002) 5912–5919; doi:10.1021/ic020308m

data_4318766
_publ_contact_author_address
;
Institute for Molecular Science
38 Nishigonaka
Myodaiji
Okazaki
Aichi 444-8585
JAPAN
;
_publ_contact_author_email       ' ktanaka@ims.ac.jp '
_publ_contact_author_fax         ' +81-564-55-5245 '
_publ_contact_author_name        ' Koji Tanaka'
_publ_contact_author_phone       ' +81-564-55-7241 '
_publ_section_title
;
 Acid-Base Equilibrium of Aqua-Chromium-Dioxolene Complexes Aimed at
 Formation of Oxo-Chromium Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5912
_journal_page_last               5919
_journal_paper_doi               10.1021/ic020308m
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C21 H15 Cl5 Cr N3 O8'
_chemical_formula_weight         666.63
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.080(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.473(1)
_cell_length_b                   12.2879(8)
_cell_length_c                   17.138(1)
_cell_measurement_reflns_used    7336
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2547.8(3)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    'DIRDIF94 (PATTY)'
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9943
_diffrn_measured_fraction_theta_max 0.9943
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            340
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.026
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.07
_refine_diff_density_min         -0.63
_refine_ls_abs_structure_Flack   0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.730
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5805
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.0004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.06700(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1558
_reflns_number_gt                5317
_reflns_number_total             5806
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic020308m_4.cif
_cod_data_source_block           '_[Cr(OH2)(Cl4Cat)(trpy)]ClO4.H2O'
_cod_original_cell_volume        2547.8(4)
_cod_original_formula_sum        'C21 H15 Cl5 Cr N3 O8 '
_cod_database_code               4318766