Structural Variability and Dynamics in Carboxylato- and Carbamatomagnesium Bromides. Relationship to the Carboxylate Shift
M. Tyler Caudle; William W. Brennessel; Victor G. Young; Inorganic Chemistry 44 (2005) 3233–3240; doi:10.1021/ic048442p

data_4308814
_publ_contact_author_address
;
Department of Chemistry and Biochemistry
Arizona State University
College of Liberal Arts and Sciences
P.O. Box 871604
Tempe, AZ, 85287-1604
;
_publ_contact_author_email       Tcaudle@asu.edu
_publ_contact_author_fax         '480 965 2747'
_publ_contact_author_name        'Professor Tyler Caudle'
_publ_contact_author_phone       '480 965 5178'
_publ_section_title
;
Structural Variability and Dynamics in Carboxylato- and Carbamatomagnesium
Bromides. Relationship to the Carboxylate Shift
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3233
_journal_page_last               3240
_journal_paper_doi               10.1021/ic048442p
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C16 H24 Br Mg N O4'
_chemical_formula_sum            'C16 H24 Br Mg N O4'
_chemical_formula_weight         398.58
_chemical_name_common            00036aa
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.152(3)
_cell_angle_beta                 87.777(3)
_cell_angle_gamma                63.519(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3991(16)
_cell_length_b                   9.8576(17)
_cell_length_c                   11.5833(19)
_cell_measurement_reflns_used    2236
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      2.437
_cell_volume                     908.3(3)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       'omega and psi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       11
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_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
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_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    2.315
_exptl_absorpt_correction_T_max  0.6807
_exptl_absorpt_correction_T_min  0.5953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2003)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             412
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_exptl_crystal_size_min          0.18
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_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0461P)^2^+0.0074P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0759
_reflns_number_gt                2744
_reflns_number_total             3154
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048442psi20041105_075130.cif
_cod_data_source_block           00036aa
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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 
;
_cod_database_code               4308814