Solid State Structures and Dynamic Solution Equilibria of Bis(dibenzylamido)magnesium Complexes: Aggregation Dependence on Stoichiometry and Denticity of Donor Solvent
William Clegg; Fiona J. Craig; Kenneth W. Henderson; Alan R. Kennedy; Robert E. Mulvey; Paul A. O'Neil; David Reed; Inorganic Chemistry 36 (1997) 6238–6246; doi:10.1021/ic970912a

data_4323764
_publ_section_title
;
 Solid State Structures and Dynamic Solution Equilibria of
 Bis(dibenzylamido)magnesium Complexes: Aggregation Dependence on
 Stoichiometry and Denticity of Donor Solvent
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6238
_journal_page_last               6246
_journal_paper_doi               10.1021/ic970912a
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C43.5 H68 Mg N8 O2 P2'
_chemical_formula_weight         821.32
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Fri Aug  1 12:21:02 1997'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                80.24(1)
_cell_angle_beta                 87.54(2)
_cell_angle_gamma                73.06(2)
_cell_formula_units_Z            2
_cell_length_a                   11.494(3)
_cell_length_b                   11.857(2)
_cell_length_c                   18.732(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      20.3
_cell_measurement_theta_min      17.9
_cell_volume                     2406.7(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      295.2
_diffrn_measurement_device       AFC7S
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      0.01554
_diffrn_orient_matrix_UB_12      -0.01965
_diffrn_orient_matrix_UB_13      0.05343
_diffrn_orient_matrix_UB_21      -0.03181
_diffrn_orient_matrix_UB_22      0.08677
_diffrn_orient_matrix_UB_23      0.00373
_diffrn_orient_matrix_UB_31      -0.08378
_diffrn_orient_matrix_UB_32      -0.00859
_diffrn_orient_matrix_UB_33      0.00809
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  1.30
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_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7971
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        -0.44
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_meas      0.000
_exptl_crystal_description       chunk
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_refine_ls_R_factor_all          0.1349
_refine_ls_R_factor_obs          0.0727
_refine_ls_shift/esd_max         0.2420
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1004
_refine_ls_wR_factor_obs         0.0950
_reflns_number_observed          4679
_reflns_number_total             7547
_reflns_observed_criterion       2.00
_cod_data_source_file            ic970912a_4.cif
_cod_data_source_block           compound_5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2406.7(8)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C43.50 H68 N8 Mg O2 P2 '
_cod_database_code               4323764