Supramolecular assembly of Mg(II) complexes directed by associative lone pair-pi/pi-pi/pi-anion-pi/pi-lone pair interactions.
Das, Amrita; Choudhury, Somnath Ray; Dey, Biswajit; Yalamanchili, Sampath Kumar; Helliwell, Madeleine; Gamez, Patrick; Mukhopadhyay, Subrata; Estarellas, Carolina; Frontera, Antonio; The journal of physical chemistry. B 114 (2010) 4998–5009; doi:10.1021/jp911884x

data_1502769
_publ_contact_author
; 
    Madeleine Helliwell 
;
_publ_section_title
;
 Supramolecular assembly of Mg(II) complexes directed by associative lone
 pair-pi/pi-pi/pi-anion-pi/pi-lone pair interactions.
;
_journal_issue                   15
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              4998
_journal_page_last               5009
_journal_paper_doi               10.1021/jp911884x
_journal_volume                  114
_journal_year                    2010
_chemical_formula_moiety         'C6 H8 Mg O10, 2(C6 H9 N2), 4(H2 O)'
_chemical_formula_sum            'C18 H34 Mg N4 O14'
_chemical_formula_weight         554.80
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.370(8)
_cell_angle_beta                 93.118(8)
_cell_angle_gamma                112.237(7)
_cell_formula_units_Z            1
_cell_length_a                   7.534(3)
_cell_length_b                   9.052(4)
_cell_length_c                   10.428(4)
_cell_measurement_reflns_used    527
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.64
_cell_measurement_theta_min      2.44
_cell_volume                     654.9(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0609
_diffrn_reflns_av_sigmaI/netI    0.0798
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3265
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             294
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2260
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0710P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1388
_reflns_number_gt                1736
_reflns_number_total             2260
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp911884x_si_002.cif
_cod_data_source_block           m9m
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        654.8(5)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1502769