Di- and tri-valent chlorochromium complexes bearing hydrotris(3,5-diisopropylpyrazolyl)borato ligand (TpiPr2), TpiPr2CrCln(L) (n = 1, 2) and [TpiPr2Cr(μ-Cl)]2: flexible coordination behavior of the TpiPr2 ligand and reduction features of Cr(ii) species
Sugawara, Ken-ichiro; Hikichi, Shiro; Akita, Munetaka; Journal of the Chemical Society, Dalton Transactions  (2002) 4514–; doi:10.1039/b207326a

data_7012073
_publ_section_title
;
 Di- and tri-valent chlorochromium complexes bearing
 hydrotris(3,5-diisopropylpyrazolyl)borato ligand (TpiPr2),
 TpiPr2CrCln(L)&#x00A0;(n&#x00A0;= 1, 2) and [TpiPr2Cr(\m-Cl)]2:
 flexible coordination behavior of the TpiPr2 ligand and reduction
 features of Cr(ii) species
;
_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4514
_journal_paper_doi               10.1039/b207326a
_journal_year                    2002
_chemical_formula_moiety         'C39.50 H69 B Cl2 Cr N7 '
_chemical_formula_sum            'C39.5 H69 B Cl2 Cr N7'
_chemical_formula_weight         775.74
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Thu Jul  4 18:51:50 2002'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 91.463(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5153(4)
_cell_length_b                   17.1143(5)
_cell_length_c                   20.4006(4)
_cell_measurement_reflns_used    19645
_cell_measurement_temperature    213
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      1.0
_cell_volume                     4368.2(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measurement_device_type  'Rigaku RAXIS-IV Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35302
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.419
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.53
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.875
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     458
_refine_ls_number_reflns         5477
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          -0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1742
_reflns_number_gt                5477
_reflns_number_total             9276
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            b207326a.txt
_cod_data_source_block           compound6b
_cod_original_formula_sum        'C39.50 H69 B Cl2 Cr N7 '
_cod_database_code               7012073