A chromium precursor for the Phillips ethylene trimerization catalyst: (2-ethylhexanoate)2CrOH.
Jeon, Jong Yeob; Park, Dong Sik; Lee, Dong Hwan; Eo, Seong Chan; Park, Seong Yeon; Jeong, Myoung Sun; Kang, Yi Young; Lee, Junseong; Lee, Bun Yeoul; Dalton transactions (Cambridge, England : 2003) 44 (2015) 11004–11012; doi:10.1039/c5dt01203a

data_7035041
_publ_section_title
;
 A chromium precursor for the Phillips ethylene trimerization catalyst:
 (2-ethylhexanoate)2CrOH.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11004
_journal_page_last               11012
_journal_paper_doi               10.1039/c5dt01203a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C46 H64 Al2 Cl2 Cr2 N6'
_chemical_formula_weight         929.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-04-24 deposited with the CCDC.
2015-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.235(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.0350(12)
_cell_length_b                   24.836(3)
_cell_length_c                   10.7929(16)
_cell_measurement_reflns_used    4510
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.66
_cell_measurement_theta_min      2.40
_cell_volume                     2420.0(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1036
_diffrn_reflns_av_unetI/netI     0.2037
_diffrn_reflns_laue_measured_fraction_full 0.989
_diffrn_reflns_laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11810
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.640
_exptl_absorpt_coefficient_mu    0.633
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_description       block
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4225
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.2007
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.5996P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.1149
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1730
_reflns_number_total             4225
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt01203a2.cif
_cod_data_source_block           k:/work-lby51-2/lby51-2
_cod_depositor_comments
'Adding full bibliography for 7035040--7035042.cif.'
_cod_database_code               7035041
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.922
_shelx_estimated_absorpt_t_max   0.939
_shelx_res_checksum              12491