Poly[tetrakis(dimethylformamide)tris(μ~4~-terephthalato)trimagnesium]
Koteswara Rao, Vandavasi; Zeller, Matthias; Lovelace-Cameron, Sherri R.; Acta Crystallographica Section E 68 (2012) m1291–m1292; doi:10.1107/S1600536812038949

data_2236664
_publ_section_title
;
 Poly[tetrakis(dimethylformamide)tris(\m~4~-terephthalato)trimagnesium]
;
_journal_coeditor_code           TK5144
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1291
_journal_page_last               m1292
_journal_paper_doi               10.1107/S1600536812038949
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Mg3 (C8 H4 O4)3 (C3 H7 N O)4]'
_chemical_formula_moiety         'C36 H40 Mg3 N4 O16'
_chemical_formula_sum            'C36 H40 Mg3 N4 O16'
_chemical_formula_weight         857.65
_chemical_name_systematic
;
Poly[tetrakis(dimethylformamide)tris(\m~4~-terephthalato)trimagnesium]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 100.825(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.158(2)
_cell_length_b                   9.5046(13)
_cell_length_c                   24.066(3)
_cell_measurement_reflns_used    4706
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.21
_cell_measurement_theta_min      2.28
_cell_volume                     4079.5(9)
_computing_cell_refinement       'SAINT (Bruker, 2011)'
_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_data_reduction        'SAINT (Bruker, 2011)'
_computing_molecular_graphics    '<i>DIAMOND</i> (Brandenburg, 2001)'
_computing_publication_material  '<i>publCIF</i> (Westrip, 2010)'
_computing_structure_refinement
;
<i>SHELXLE</i> (H\"ubschle <i>et al.</i>, 2011) and
<i>SHELXL97</i> (Sheldrick, 2008)
;
_computing_structure_solution    '<i>SHELXTL</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\w 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  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0595
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            21816
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.14
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.346
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         10014
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0662
_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^)+(0.0450P)^2^+5.8483P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1384
_refine_ls_wR_factor_ref         0.1494
_reflns_number_gt                7598
_reflns_number_total             10014
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5144.cif
_cod_data_source_block           I
_cod_original_cell_volume        4079.6(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236664
_cod_database_fobs_code          2236664