Amine-templated polymeric Mg formates: crystalline scaffolds exhibiting extensive hydrogen bonding
Rossin, Andrea; Chierotti, Michele R.; Giambastiani, Giuliano; Gobetto, Roberto; Peruzzini, Maurizio; CrystEngComm 14 (2012) 4454–; doi:10.1039/c2ce25048a

data_7208061
_publ_section_title
;
 Amine-templated polymeric Mg formates: crystalline scaffolds exhibiting
 extensive hydrogen bonding
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              4454
_journal_paper_doi               10.1039/c2ce25048a
_journal_volume                  14
_journal_year                    2012
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C4 H9 Mg1 N3 O6'
_chemical_formula_sum            'C4 H9 Mg N3 O6'
_chemical_formula_weight         219.45
_chemical_name_systematic
;
?
;
_space_group_IT_number           52
_symmetry_Int_Tables_number      52
_symmetry_space_group_name_Hall  '-P 2a 2bc'
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_atom_sites_solution_hydrogens   geom
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_audit_creation_date             2011-10-21T16:49:40-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_measurement_temperature    298(2)
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_cell_measurement_wavelength     0.71073
_cell_volume                     877.8(3)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.41 (release 13-09-2010 CrysAlis171 .NET)
(compiled Sep 13 2010,14:28:38)
;
_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.41 (release 13-09-2010 CrysAlis171 .NET)
(compiled Sep 13 2010,14:28:38)
;
_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.41 (release 13-09-2010 CrysAlis171 .NET)
(compiled Sep 13 2010,14:28:38)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
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_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0216768
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_diffrn_orient_matrix_UB_13      0.0630886
_diffrn_orient_matrix_UB_21      0.0485381
_diffrn_orient_matrix_UB_22      0.0447283
_diffrn_orient_matrix_UB_23      -0.027485
_diffrn_orient_matrix_UB_31      -0.0656109
_diffrn_orient_matrix_UB_32      0.021587
_diffrn_orient_matrix_UB_33      -0.0412791
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.2563
_diffrn_reflns_av_unetI/netI     0.0915
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_exptl_absorpt_coefficient_mu    0.214
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_exptl_absorpt_correction_T_min  0.7969
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_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.41 (release 13-09-2010 CrysAlis171 .NET)
(compiled Sep 13 2010,14:28:38)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.08
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_refine_diff_density_max         1.169
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         873
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
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_refine_ls_R_factor_gt           0.1031
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2709
_refine_ls_wR_factor_ref         0.3236
_reflns_number_gt                558
_reflns_number_total             873
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25048a.txt
_cod_data_source_block           Gua
_cod_database_code               7208061