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_2015032
_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]
;
_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          '[Ni Br2 (C2 H5 N O2)2 (H2 O)2]'
_chemical_formula_moiety         'C4 H14 N2 Ni O6 2+ , 2Br -'
_chemical_formula_sum            'C4 H14 Br2 N2 Ni O6'
_chemical_formula_weight         404.70
_chemical_name_common            'bis(glycine) nickel(II) dibromide dihydrate'
_chemical_name_systematic
;
catena-poly[[[diaquanickel(II)]-di-\m-glycine] dibromide]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 111.63(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.805(2)
_cell_length_b                   6.0210(10)
_cell_length_c                   8.749(2)
_cell_measurement_reflns_used    1569
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      4.076
_cell_volume                     578.1(2)
_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 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD 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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3883
_diffrn_reflns_theta_full        29.96
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         4.21
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    8.603
_exptl_absorpt_correction_T_max  0.4228
_exptl_absorpt_correction_T_min  0.3103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.759
_refine_ls_extinction_coef       0.0065(8)
_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   1.080
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1593
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0258
_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^)+(0.0083P)^2^+0.67P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0516
_refine_ls_wR_factor_ref         0.0551
_reflns_number_gt                1363
_reflns_number_total             1593
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1726.cif
_cod_data_source_block           I
_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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2015032