[{Me~4~C~2~(C~5~H~4~)~2~}Zr(BH~4~)~2~], a bis(tetrahydroborate) complex of a bridged zirconocene
Schaper, Frank; Brintzinger, Hans-Herbert; Acta Crystallographica Section C 56 (2000) e78–e78; doi:10.1107/S0108270100002250

data_2010741
_publ_section_title
;
 [{Me~4~C~2~(C~5~H~4~)~2~}Zr(BH~4~)~2~], a bis(tetrahydroborate)
 complex of a bridged zirconocene
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e78
_journal_page_last               e78
_journal_paper_doi               10.1107/S0108270100002250
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Zr (B1 H4)2 (C16 H20)]'
_chemical_formula_moiety         'C16 H28 B2 Zr'
_chemical_formula_structural     '(C H3)4 C2 (C5 H4)2 Zr (H4 B)2'
_chemical_formula_sum            'C16 H28 B2 Zr'
_chemical_formula_weight         333.22
_chemical_name_common
;
tetramethylethyliden-
bis(cyclopentadienyl)zirconiumbis(tetrahydroborate)'
;
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.77(3)
_cell_angle_beta                 78.52(3)
_cell_angle_gamma                69.09(3)
_cell_formula_units_Z            2
_cell_length_a                   7.699(2)
_cell_length_b                   9.341(2)
_cell_length_c                   12.934(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    153
_cell_measurement_theta_max      15.9
_cell_measurement_theta_min      14.0
_cell_volume                     841.4(4)
_computing_cell_refinement       MolEN
_computing_data_collection       MolEN
_computing_data_reduction        MolEN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      153
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .014
_diffrn_reflns_av_sigmaI/netI    .0191
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5012
_diffrn_reflns_theta_full        26.94
_diffrn_reflns_theta_max         26.94
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .638
_exptl_absorpt_correction_T_max  .775
_exptl_absorpt_correction_T_min  .696
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(MolEN; Enraf-Nonius, 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'block cut from a needle'
_exptl_crystal_F_000             348
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .4
_refine_diff_density_max         .811
_refine_diff_density_min         -.686
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         3653
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          .027
_refine_ls_R_factor_gt           .023
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0351P)^2^+0.3682P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .058
_reflns_number_gt                3360
_reflns_number_total             3653
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            qa0209.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        841.4(3)
_cod_database_code               2010741
_cod_database_fobs_code          2010741