Two novel glycine metal halogenides: <i>catena</i>-poly[[[diaquanickel(II)]-di-μ-glycine] dibromide] and <i>catena</i>-poly[[[tetraaquamagnesium(II)]-μ-glycine] dichloride]
Michel Fleck; Ladislav Bohatý; Acta Crystallographica Section C 61 (2005) m412–m416; doi:10.1107/S0108270105023619

data_2015033
_publ_section_title
;
 Two novel glycine metal halogenides:
 <i>catena</i>-poly[[[diaquanickel(II)]-di-\m-glycine] dibromide] and
 <i>catena</i>-poly[[[tetraaquamagnesium(II)]-\m-glycine] dichloride]
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_journal_coeditor_code           JZ1726
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m412
_journal_page_last               m416
_journal_paper_doi               10.1107/S0108270105023619
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Mg Cl2 (C2 H5 N O2) (H2 O)4]'
_chemical_formula_moiety         'C2 H13 Mg N O6 2+ , 2Cl -'
_chemical_formula_sum            'C2 H13 Cl2 Mg N O6'
_chemical_formula_weight         242.34
_chemical_name_common
'Glycine magnesium(II) dichloride tetrahydrate'
_chemical_name_systematic
;
catena-Poly[[[tetraaquamagnesium(II)]-\m-glycine] dichloride]
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.587(2)
_cell_length_b                   12.899(3)
_cell_length_c                   7.714(2)
_cell_measurement_reflns_used    2396
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.728
_cell_measurement_theta_min      4.076
_cell_volume                     1053.4(4)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Bruker Nonius, 2003)'
_computing_data_reduction
'HKL DENZO (Otwinowski & Minor, 1997) and SCALEPACK'
_computing_molecular_graphics
'DIAMOND (Version 2.1; Bergerhoff et al., 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius Kappa 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  0.0095
_diffrn_reflns_av_sigmaI/netI    0.0153
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3968
_diffrn_reflns_theta_full        33.75
_diffrn_reflns_theta_max         33.75
_diffrn_reflns_theta_min         4.16
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_T_max  0.9061
_exptl_absorpt_correction_T_min  0.8241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.450
_refine_ls_extinction_coef       0.068(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         2163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.037P)^2^+0.26P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0766
_reflns_number_gt                1940
_reflns_number_total             2163
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1726.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not determined' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_database_code               2015033
_cod_database_fobs_code          2015033