Assembly of the Inorganic Double Helix Mg6(Et2NCO2)12 by Fixation of Carbon Dioxide: Crystal and Solution Structure
M. Tyler Caudle; Ronald A. Nieman; Victor G. Young; Inorganic Chemistry 40 (2001) 1571–1575; doi:10.1021/ic0009425

data_4319455
_publ_section_title
;
 Assembly of the Inorganic Double Helix Mg6(Et2NCO2)12 by Fixation of
 Carbon Dioxide: Crystal and Solution Structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1571
_journal_page_last               1575
_journal_paper_doi               10.1021/ic0009425
_journal_volume                  40
_journal_year                    2001
_chemical_compound_source        'Prof. Ty. Caudle - ASU'
_chemical_formula_sum            'C15 H30 Mg1.5 N3 O6'
_chemical_formula_weight         384.89
_chemical_name_common            00011a
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           68
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2a 2ac'
_symmetry_space_group_name_H-M   'C c c a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   21.5480(15)
_cell_length_b                   25.094(2)
_cell_length_c                   15.4485(11)
_cell_measurement_temperature    173(2)
_cell_volume                     8353.4(11)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0126
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            28838
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_type   'SADABS  '
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_description       Euhedral
_exptl_crystal_F_000             3312
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.045
_refine_ls_goodness_of_fit_obs   1.039
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4797
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.043
_refine_ls_restrained_S_obs      1.037
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_obs          0.0323
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0479P)^2^+5.2226P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0978
_refine_ls_wR_factor_obs         0.0878
_reflns_number_observed          3945
_reflns_number_total             4797
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0009425.cif
_cod_data_source_block           IC0009425
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0479P)^2^+5.2226P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0479P)^2^+5.2226P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        8353.5(10)
_cod_original_sg_symbol_H-M      'C c c a'
_cod_original_formula_sum        'C15 H30 Mg1.50 N3 O6'
_cod_database_code               4319455