Synthesis and Structural Characterization of Magnesium Based Coordination Networks in Different Solvents
Banerjee, Debasis; Finkelstein, Jeffrey; Smirnov, A.; Forster, Paul M.; Borkowski, Lauren A.; Teat, Simon J.; Parise, John B.; Crystal Growth & Design 11 (2011) 2572–; doi:10.1021/cg200327y

data_4500806
_publ_section_title
;
 Synthesis and Structural Characterization of Magnesium Based Coordination
 Networks in Different Solvents
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2572
_journal_paper_doi               10.1021/cg200327y
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C7 H7 Mg N O6'
_chemical_formula_sum            'C7 H7 Mg N O6'
_chemical_formula_weight         225.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 106.4970(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9364(5)
_cell_length_b                   12.0694(6)
_cell_length_c                   7.2763(4)
_cell_measurement_temperature    100(2)
_cell_volume                     836.70(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.77090
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1258
_diffrn_reflns_theta_full        33.48
_diffrn_reflns_theta_max         33.48
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.270
_exptl_absorpt_correction_T_max  0.746632
_exptl_absorpt_correction_T_min  0.581467
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         1258
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0520
_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^)+(0.1175P)^2^+0.6234P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1602
_refine_ls_wR_factor_ref         0.1621
_reflns_number_gt                1157
_reflns_number_total             1258
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200327y_si_003.cif
_cod_data_source_block           c2c_5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        836.70(7)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4500806