Union carbide polymerization catalysts: from uncovering active site structures to designing molecularly-defined analogs
Trummer, David; Nobile, Anna Giorgia; Payard, Pierre-Adrien; Ashuiev, Anton; Kakiuchi, Yuya; Klose, Daniel; Jeschke, Gunnar; Copéret, Christophe; Chemical Science 13 (2022) 11091–11098; doi:10.1039/D2SC04235E

data_1567650
_publ_section_title
;
 Union carbide polymerization catalysts: from uncovering active site
 structures to designing molecularly-defined analogs
;
_journal_issue                   37
_journal_name_full               'Chemical Science'
_journal_page_first              11091
_journal_page_last               11098
_journal_paper_doi               10.1039/D2SC04235E
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         'C26 H36 Cr'
_chemical_formula_sum            'C26 H36 Cr'
_chemical_formula_weight         400.55
_chemical_name_common            '[Cr(tttCp)(Indenyl)]'
_chemical_name_systematic
(1,2,4-tri(tertbutyl)cyclopentadienyl)(indenyl)chromium(II)
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-10-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-02-01 deposited with the CCDC.	2022-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.649(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3657(5)
_cell_length_b                   16.7589(9)
_cell_length_c                   14.5402(9)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.45
_cell_measurement_theta_min      2.33
_cell_volume                     2197.6(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      99.98
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            32701
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.479
_diffrn_reflns_theta_min         1.895
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.528
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6927
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0686 before and 0.0445 after correction.
The Ratio of minimum to maximum transmission is 0.9293.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_preparation       'crystallization in n-pentane'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: pentane'
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4531
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0305P)^2^+1.2471P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0701
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4133
_reflns_number_total             4531
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc04235e3.cif
_cod_data_source_block           an_17_2_prelim_p(2)1_n
_cod_depositor_comments
'Adding full bibliography for 1567649--1567650.cif.'
_cod_database_code               1567650
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H002(0.014) H004(0.014) H00A(0.028) H00B(0.028) H00C(0.028)
 H00D(0.026) H00E(0.027) H00F(0.027) H00G(0.027) H00H(0.027) H00I(0.027)
 H00J(0.027) H00K(0.027) H00L(0.025) H00M(0.025) H00N(0.025) H00O(0.026)
 H00P(0.026) H00Q(0.026) H00R(0.037) H00S(0.037) H00T(0.037) H00U(0.03)
 H00V(0.033) H00W(0.033) H00X(0.033) H00Y(0.03) H(0.03) HA(0.03) H00Z(0.034)
 HB(0.034) HC(0.034) H00(0.031) H0AA(0.04) H1AA(0.032) H2AA(0.04)
 Fixed X: H002(0.647827) H004(0.473125) H00A(0.877408) H00B(0.908683)
 H00C(0.954757) H00D(0.370503) H00E(0.332182) H00F(0.792897) H00G(0.776509)
 H00H(0.63175) H00I(1.011107) H00J(1.091252) H00K(0.958337) H00L(0.873442)
 H00M(1.037723) H00N(0.969114) H00O(0.842191) H00P(0.964196) H00Q(0.792419)
 H00R(0.334263) H00S(0.28829) H00T(0.457215) H00U(0.219126) H00V(0.269572)
 H00W(0.179483) H00X(0.210067) H00Y(0.547964) H(0.383581) HA(0.481834)
 H00Z(0.523985) HB(0.661209) HC(0.617684) H00(0.614521) H0AA(0.760019)
 H1AA(0.5699) H2AA(0.737038)
 Fixed Y: H002(0.462413) H004(0.452096) H00A(0.455498) H00B(0.38014)
 H00C(0.377456) H00D(0.239196) H00E(0.332606) H00F(0.252733) H00G(0.25229)
 H00H(0.250112) H00I(0.449819) H00J(0.430758) H00K(0.49394) H00L(0.254656)
 H00M(0.284158) H00N(0.301179) H00O(0.419376) H00P(0.350041) H00Q(0.32838)
 H00R(0.481554) H00S(0.573747) H00T(0.549142) H00U(0.332504) H00V(0.524723)
 H00W(0.564895) H00X(0.470833) H00Y(0.63016) H(0.660608) HA(0.621094)
 H00Z(0.364575) HB(0.364271) HC(0.444414) H00(0.129017) H0AA(0.083579)
 H1AA(0.237625) H2AA(0.136861)
 Fixed Z: H002(0.906783) H004(0.619096) H00A(0.62401) H00B(0.564688)
 H00C(0.678936) H00D(0.638) H00E(0.892019) H00F(0.683307) H00G(0.570868)
 H00H(0.609324) H00I(0.80977) H00J(0.919403) H00K(0.89256) H00L(0.845791)
 H00M(0.898313) H00N(0.786803) H00O(0.996873) H00P(1.017174) H00Q(0.975548)
 H00R(0.883241) H00S(0.872191) H00T(0.919751) H00U(0.712456) H00V(0.631834)
 H00W(0.698931) H00X(0.704522) H00Y(0.809154) H(0.75853) HA(0.696066)
 H00Z(0.517181) HB(0.471241) HC(0.517087) H00(0.724422) H0AA(0.869761)
 H1AA(1.01553) H2AA(1.013834)
;
_shelx_res_checksum              94850
_shelx_hkl_checksum              28451
_olex2_submission_special_instructions 'No special instructions were received'