Dehydropolymerisation of methylamine borane using a dinuclear 1,3-allenediyl bridged zirconocene complex.
Trose, M.; Reiß, M; Reiß, F; Anke, F.; Spannenberg, A.; Boye, S.; Lederer, A.; Arndt, P.; Beweries, T.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 12858–12862; doi:10.1039/c8dt03311k

data_7047335
_publ_section_title
;
 Dehydropolymerisation of methylamine borane using a dinuclear
 1,3-allenediyl bridged zirconocene complex.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12858
_journal_page_last               12862
_journal_paper_doi               10.1039/c8dt03311k
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C35 H44 Cl5 Ga Si2 Zr2'
_chemical_formula_weight         950.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-06-27 deposited with the CCDC.
2018-08-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.3510(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8303(2)
_cell_length_b                   21.7110(4)
_cell_length_c                   19.0242(3)
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.71
_cell_measurement_theta_min      4.51
_cell_volume                     4048.55(13)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         microfocus
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35215
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.707
_diffrn_reflns_theta_max         66.707
_diffrn_reflns_theta_min         6.568
_exptl_absorpt_coefficient_mu    8.705
_exptl_absorpt_correction_T_max  0.50
_exptl_absorpt_correction_T_min  0.29
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_description       prism
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.395
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.091
_refine_diff_density_max         5.222
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         7146
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0681
_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^)+(0.1280P)^2^+16.4061P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1909
_refine_ls_wR_factor_ref         0.2005
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6289
_reflns_number_total             7146
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03311k2.cif
_cod_data_source_block           AX1457
_cod_depositor_comments
'Adding full bibliography for 7047335--7047336.cif.'
_cod_database_code               7047335
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.130
_shelx_estimated_absorpt_t_max   0.505
_shelx_res_checksum              76103