Crystal structures of di-μ-bromido-bis{dibromido[η^5^-2-(dimethylamino)indenyl]zirconium(IV)} and dibromidobis[η^5^-2-(dimethylamino)indenyl]zirconium(IV)
Medvedev, Michael G.; Borisov, Ilya S.; Kulyabin, Pavel S.; Izmer, Vyatcheslav V.; Kononovich, Dmitry S.; Uborsky, Dmitry V.; Voskoboynikov, Alexander Z.; Acta Crystallographica Section E 72 (2016) 1599–1602; doi:10.1107/S2056989016016595

data_2241893
_publ_section_title
;
 Crystal structures of
 di-\m-bromido-bis{dibromido[\h^5^-2-(dimethylamino)indenyl]zirconium(IV)}
 and dibromidobis[\h^5^-2-(dimethylamino)indenyl]zirconium(IV)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1599
_journal_page_last               1602
_journal_paper_doi               10.1107/S2056989016016595
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Zr Br2 (C11 H12 N)2]'
_chemical_formula_moiety         'C22 H24 Br2 N2 Zr'
_chemical_formula_sum            'C22 H24 Br2 N2 Zr'
_chemical_formula_weight         567.47
_chemical_name_common
bis(\h^5^-2-dimethylaminoindenyl)dibromozirconium(IV)
_chemical_name_systematic
;
Dibromidobis[\h^5^-2-(dimethylamino)indenyl]zirconium(IV)#
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.16 svn.r3265 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 111.8540(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.4476(5)
_cell_length_b                   8.3497(2)
_cell_length_c                   14.3737(4)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    100
_cell_measurement_theta_max      35.73
_cell_measurement_theta_min      2.71
_cell_volume                     2054.90(9)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_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
;
SHELXL2014 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13152
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.996
_diffrn_reflns_theta_min         2.379
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.434
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.5518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.420
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         3003
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0161
_refine_ls_R_factor_gt           0.0150
_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^)+(0.0186P)^2^+2.1368P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0382
_refine_ls_wR_factor_ref         0.0386
_reflns_number_gt                2876
_reflns_number_total             3003
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5329sup1.cif
_cod_data_source_block           II
_cod_database_code               2241893
_shelx_estimated_absorpt_t_min   0.392
_shelx_estimated_absorpt_t_max   0.556
_shelx_hkl_checksum              73544
_shelx_res_checksum              23632