Assembly of a Homochiral, Body-Centered Cubic Network Composed of Vertex-Shared Mg12 Cages: Use of Electrospray Ionization Mass Spectrometry to Monitor Metal Carboxylate Nucleation
Jeffrey A. Rood; William C. Boggess; Bruce C. Noll; Kenneth W. Henderson; Journal of the American Chemical Society 129 (2007) 13675–13682; doi:10.1021/ja074558j

data_4110129
_publ_contact_author_address
;University of Notre Dame - Department of Chemistry and Biochemistry
251 Nieuwland Science Hall   Notre Dame, IN 46556-5670
;
_publ_contact_author_email       khenders@nd.edu
_publ_contact_author_fax         '574.631.6652 '
_publ_contact_author_name        'Kenneth W. Henderson'
_publ_contact_author_phone       574.631.7058
_publ_section_title
;
 Assembly of a Homochiral, Body-Centered Cubic Network Composed of
 Vertex-Shared Mg12 Cages: Use of Electrospray Ionization Mass
 Spectrometry to Monitor Metal Carboxylate Nucleation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13675
_journal_page_last               13682
_journal_paper_doi               10.1021/ja074558j
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C16 H30 Mg O8'
_chemical_formula_sum            'C16 H30 Mg O8'
_chemical_formula_weight         374.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.0139(3)
_cell_length_b                   18.4185(4)
_cell_length_c                   6.39700(10)
_cell_measurement_reflns_used    5573
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      63.7395
_cell_measurement_theta_min      3.6579
_cell_volume                     1886.81(6)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2006; Sheldrick, 2003)'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  'XCIF (Sheldrick, 2001)/enCIFer (CCDC, 2004)'
_computing_structure_refinement  'XL (Sheldrick, 2001)'
_computing_structure_solution    'XS (Sheldrick, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker SMART Apex CCD diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            9680
_diffrn_reflns_theta_full        65.53
_diffrn_reflns_theta_max         65.53
_diffrn_reflns_theta_min         3.66
_exptl_absorpt_coefficient_mu    1.166
_exptl_absorpt_correction_T_max  0.9174
_exptl_absorpt_correction_T_min  0.8677
_exptl_absorpt_correction_type   mulit-scan
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_description       needle
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.483
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.081
_refine_diff_density_max         0.169
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.447
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         2952
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.447
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0333P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0721
_reflns_number_gt                2780
_reflns_number_total             2952
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja074558jsi20070710_122355.cif
_cod_data_source_block           jr61
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'orthorhombic P' was replaced with
'orthorhombic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4110129