Synthesis, X-ray structure, and polymerisation activity of a bis(oxazolinyl)pyridine chromium(III) complex
Miguel A. Esteruelas; Ana M. López; Luis Méndez; Montserrat Oliván; Enrique Oñate; New J. Chem. 26 (2002) 1542–1544; doi:10.1039/b207093f

data_7050994
_publ_section_title
;
 Synthesis, X-ray structure, and polymerisation activity of a
 bis(oxazolinyl)pyridine chromium(III) complex
;
_journal_issue                   11
_journal_name_full               'New J. Chem.'
_journal_page_first              1542
_journal_page_last               1544
_journal_paper_doi               10.1039/b207093f
_journal_volume                  26
_journal_year                    2002
_chemical_formula_moiety         (C17H23Cl3CrN2O2)(CCl2H2)
_chemical_formula_sum            'C18 H25 Cl5 Cr N3 O2'
_chemical_formula_weight         544.66
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1292(13)
_cell_length_b                   12.2378(13)
_cell_length_c                   16.3811(18)
_cell_measurement_reflns_used    5473
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     2431.5(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_type            'Bruker SMART APEX'
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type
;
'three-circle diffractometer with CCD area detector'
;
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1009
_diffrn_reflns_av_sigmaI/netI    0.0718
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25438
_diffrn_reflns_theta_full        28.73
_diffrn_reflns_theta_max         28.73
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    1.039
_exptl_absorpt_correction_T_max  0.8191
_exptl_absorpt_correction_T_min  0.3015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Absorption correction performed with SADABS program. This is based on the
method of Blessing: Blessing, R. H., Acta Crystallogr., Sect. A 1995, 51, 33.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular bloc'
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         5895
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.063
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0675P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1294
_reflns_number_gt                4383
_reflns_number_total             5895
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207093f.txt
_cod_data_source_block           r164s
_cod_database_code               7050994