Synthesis and Structure of Bis(diphenylphosphinimino)methanide and Bis(diphenylphosphinimino)methanediide Beryllium Complexes
Bayram, Melike; Naglav, Dominik; Wölper, Christoph; Schulz, Stephan; Organometallics 35 (2016) 2378–; doi:10.1021/acs.organomet.6b00380

data_4086581
_publ_contact_author
;
         Prof. Dr. Schulz, Stephan
         Fachbereich Chemie der
         Universit\"at Duisburg-Essen
         Campus Essen, Universit\"atsstr. 7
         D-45141 Essen, Germany
;
_publ_section_title
;
 Synthesis and Structure of Bis(diphenylphosphinimino)methanide and
 Bis(diphenylphosphinimino)methanediide Beryllium Complexes
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              2378
_journal_paper_doi               10.1021/acs.organomet.6b00380
_journal_volume                  35
_journal_year                    2016
_chemical_formula_sum            'C41 H40 Be2 N2 P2'
_chemical_formula_weight         640.71
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
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_cell_length_b                   17.7914(14)
_cell_length_c                   20.5506(17)
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_cell_measurement_temperature    100(1)
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_cell_volume                     6975.3(10)
_computing_cell_refinement       'BRUKER D8 KAPPA APEX 2 (3.0-2009)'
_computing_data_collection       'BRUKER D8 KAPPA APEX 2 (3.0-2009)'
_computing_data_reduction        'BRUKER D8 KAPPA APEX 2 (3.0-2009)'
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_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
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_computing_structure_solution    'BRUKER D8 KAPPA APEX 2 (3.0-2009)'
_diffrn_ambient_temperature      100(1)
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_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type
; 
 Bruker D8 KAPPA series II with APEX II area detector system
;
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;
 Data collection strategy APEX 2/COSMO
;
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
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_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            76246
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_exptl_absorpt_coefficient_mu    0.156
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_exptl_absorpt_process_details
; 
 BRUKER AXS SMART APEX 2 Vers. 3.0-2009
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_description       block
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.074
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
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_refine_ls_R_factor_gt           0.0476
_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^)+(0.0429P)^2^+5.0857P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1286
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6087
_reflns_number_total             10418
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           mb_202m
_cod_depositor_comments
;Adding full bibliography for 4086580--4086582.cif.

The following automatic conversions were performed:

'_atom_sites_solution_secondary' value 'diffmap' was changed to
'difmap'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               4086581
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.977
_shelx_estimated_absorpt_t_max   0.989
_shelx_res_checksum              10792
_shelx_hkl_checksum              5300