(η5-2,4-Dimethylcyclopenta[b]indolyl)(η5-pentamethylcyclopentadienyl)zirconium(IV) dichloride
Medvedev, Michael G.; Ryabov, Alexey N.; Uborsky, Dmitry V.; Kononovich, Dmitry S.; Izmer, Vyatcheslav V.; Voskoboynikov, Alexander Z.; IUCrData 1 (2016) x161408–; doi:10.1107/S2414314616014085

data_1544060
_publ_section_title
;
 (\h5-2,4-Dimethylcyclopenta[b]indolyl)(\h5-pentamethylcyclopentadienyl)zirconium(IV)
 dichloride
;
_journal_coeditor_code           FF4008
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x161408
_journal_paper_doi               10.1107/S2414314616014085
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          '[Zn Cl2 (C13 H12 N) (C10 H15)]'
_chemical_formula_moiety         'C23 H27 Cl2 N Zr'
_chemical_formula_sum            'C23 H27 Cl2 N Zr'
_chemical_formula_weight         479.57
_chemical_name_systematic
'(\h^5^-2,4-Dimethylcyclopenta[<i>b</i>]indolyl)(\h^5^-pentamethylcyclopentadienyl)zirconium(IV) dichloride'
_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_Hall           'P -4 2n'
_space_group_name_H-M_alt        'P -4 21 c'
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.16 svn.r3265 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.9363(8)
_cell_length_b                   15.9363(8)
_cell_length_c                   16.8801(8)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.883
_cell_measurement_theta_min      2.827
_cell_volume                     4287.0(4)
_computing_cell_refinement
;
SAINT (Bruker, 2001)
;
_computing_data_collection
;
SMART (Bruker, 2001)
;
_computing_data_reduction
;
SAINT (Bruker, 2001)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            86055
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.995
_diffrn_reflns_theta_min         1.757
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_T_max  0.9252
_exptl_absorpt_correction_T_min  0.7593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_description       prism
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.253
_refine_diff_density_min         -0.381
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 2285 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.056(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         5707
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+7.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                5264
_reflns_number_total             5707
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ff4008sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        4287.0(5)
_cod_database_code               1544060
_cod_database_fobs_code          1544060
_shelx_hkl_checksum              70851
_shelx_res_checksum              33868