Hemi[hexaaquamagnesium(II)] (μ-2,6-bis{[bis(carboxylatomethyl)amino]methyl}-4-chlorophenolato)bis[diaquamagnesium(II)] decahydrate
Gao, Fei; Meng, Bian-Hong; Wei, Yi-Bin; Acta Crystallographica Section C 60 (2004) m360–m362; doi:10.1107/S0108270104012867

data_2014199
_publ_section_title
;Hemi[hexaaquamagnesium(II)]
 (\m-2,6-bis{[bis(carboxylatomethyl)amino]methyl}-4-chlorophenolato)bis[diaquamagnesium(II)]
 decahydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m360
_journal_page_last               m362
_journal_paper_doi               10.1107/S0108270104012867
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac
'[Mg (H2 O)6] [Mg2 (C16 H14 Cl N2 O9) (H2 O)4]2 , 20H2 O'
_chemical_formula_moiety
'H12 Mg1 O6 2+ , 2(C16 H22 Cl Mg2 N2 O13 -) , 20(H2 O)'
_chemical_formula_sum            'C32 H96 Cl2 Mg5 N4 O52'
_chemical_formula_weight         1561.58
_chemical_name_systematic
;
Hexaaquamagnesium(II) (\m-2,6-bis{[bis(carboxylatomethyl)amino]methyl}-4-
chlorophenolato)bis[diaquamagnesium(II)] decahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                88.421(3)
_cell_angle_beta                 84.029(2)
_cell_angle_gamma                84.050(3)
_cell_formula_units_Z            1
_cell_length_a                   9.871(2)
_cell_length_b                   13.119(3)
_cell_length_c                   13.438(3)
_cell_measurement_reflns_used    3324
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.198
_cell_volume                     1721.2(7)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1999)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0159
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7116
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_T_max  0.9509
_exptl_absorpt_correction_T_min  0.9276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             826
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.215
_refine_diff_density_min         -1.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         5921
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0783P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1372
_reflns_number_gt                4743
_reflns_number_total             5921
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1658.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

2019-10-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C16 H48 Cl Mg2.5 N2 O26'
_cod_original_formula_weight         780.79
_cod_original_formula_moiety
'0.5H12 Mg1 O6 2+ , C16 H22 Cl Mg2 N2 O13 - , 10H2 O'
_cod_original_formula_iupac
'[Mg (H2 O)6]0.5 [Mg2 (C16 H14 Cl N2 O9) (H2 O)4] , 10H2 O'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        1721.2(6)
_cod_database_code               2014199
_cod_database_fobs_code          2014199