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_7208060
_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 H8 Mg1 N2 O6'
_chemical_formula_sum            'C4 H8 Mg N2 O6'
_chemical_formula_weight         204.43
_chemical_name_systematic
;
?
;
_space_group_IT_number           52
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_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
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_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-01-07T16:07:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_a                   8.709(4)
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_cell_measurement_temperature    120(2)
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_cell_measurement_theta_min      4.6716
_cell_measurement_wavelength     0.71073
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_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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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
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_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.4547
_diffrn_measured_fraction_theta_full 0.888
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0036131
_diffrn_orient_matrix_UB_12      -0.0511748
_diffrn_orient_matrix_UB_13      0.0469087
_diffrn_orient_matrix_UB_21      0.0285488
_diffrn_orient_matrix_UB_22      0.0306322
_diffrn_orient_matrix_UB_23      0.0678504
_diffrn_orient_matrix_UB_31      -0.0761423
_diffrn_orient_matrix_UB_32      0.0139159
_diffrn_orient_matrix_UB_33      0.023155
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_limit_h_max       11
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_exptl_absorpt_coefficient_mu    0.216
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.92191
_exptl_absorpt_correction_type   multi-scan
_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    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         991
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0293
_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^)+(0.0446P)^2^+0.1639P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0819
_reflns_number_gt                891
_reflns_number_total             991
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25048a.txt
_cod_data_source_block           Fmd
_cod_original_cell_volume        835.5(9)
_cod_database_code               7208060