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_4323762
_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            'C64 H72 Mg2 N4 O2'
_chemical_formula_weight         977.91
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Fri Aug  1 12:22:54 1997'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 106.57(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.821(3)
_cell_length_b                   19.843(4)
_cell_length_c                   12.464(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295.2
_cell_measurement_theta_max      20.3
_cell_measurement_theta_min      14.3
_cell_volume                     2802.2(10)
_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
_diffrn_measurement_device       'Rigaku AFC7S'
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      -0.00480
_diffrn_orient_matrix_UB_12      0.03688
_diffrn_orient_matrix_UB_13      0.05321
_diffrn_orient_matrix_UB_21      -0.00130
_diffrn_orient_matrix_UB_22      0.03425
_diffrn_orient_matrix_UB_23      -0.05919
_diffrn_orient_matrix_UB_31      -0.08812
_diffrn_orient_matrix_UB_32      -0.00251
_diffrn_orient_matrix_UB_33      -0.02594
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4789
_diffrn_reflns_theta_max         24.01
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_meas      0.000
_exptl_crystal_description       prism
_exptl_crystal_F_000             1048.00
_exptl_crystal_size_max          1.000
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.14
_refine_ls_extinction_coef       '3.8(12) x 10^-7^'
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   1.720
_refine_ls_hydrogen_treatment    refUiso_only
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         2615
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_obs          0.0410
_refine_ls_shift/esd_max         0.0040
_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         0.0550
_refine_ls_wR_factor_obs         0.0479
_reflns_number_observed          2615
_reflns_number_total             4551
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ic970912a_2.cif
_cod_data_source_block           compound_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '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        2802.3(8)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C64 H72 N4 Mg2 O2 '
_cod_database_code               4323762