Self-assembly synthesis of precursors to potential open framework alkali earth metal‒organic complexes
Hamdy, Louise B.; Raithby, Paul R.; Thomas, Lynne H.; Wilson, Chick C.; New Journal of Chemistry 38 (2014) 2135–; doi:10.1039/c3nj01218b

data_7054111
_publ_section_title
;
 Self-assembly synthesis of precursors to potential open framework alkali
 earth metal--organic complexes
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2135
_journal_paper_doi               10.1039/c3nj01218b
_journal_volume                  38
_journal_year                    2014
_chemical_formula_sum            'C14 H28 Mg2 N2 O19'
_chemical_formula_weight         577.06
_chemical_name_systematic
;
diaqua-bis(pyridine-2,4-dicarboxylato)-magnesium(II),
magnesium hexahydrate, water solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_audit_creation_date             2014-02-04T15:14:08-00:00
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_cell_angle_alpha                83.104(9)
_cell_angle_beta                 75.593(9)
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_cell_length_b                   8.9852(8)
_cell_length_c                   9.6628(12)
_cell_measurement_reflns_used    3839
_cell_measurement_temperature    150(2)
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_cell_volume                     587.58(11)
_computing_cell_refinement
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
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_computing_data_collection
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
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_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.3795
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7669
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.745
_diffrn_reflns_theta_min         2.988
_exptl_absorpt_coefficient_mu    0.198
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.90415
_exptl_absorpt_correction_type   multi-scan
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;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_description       platelet
_exptl_crystal_F_000             302
_exptl_crystal_size_max          0.3
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_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.856
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         7669
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_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0992P)^2^+0.1736P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1925
_reflns_number_gt                4917
_reflns_number_total             7669
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           p14ccw7_twin1_hklf4
_cod_database_code               7054111