Crystal structure of <i>catena</i>-poly[[[triaquastrontium]-di-μ~2~-glycinato] dibromide]
Revathi, Palanisamy; Balakrishnan, Thangavelu; Ramamurthi, Kandasamy; Thamotharan, Subbiah; Acta Crystallographica Section E 71 (2015) 875–878; doi:10.1107/S2056989015012219

data_2240889
_publ_section_title
;
 Crystal structure of
 <i>catena</i>-poly[[[triaquastrontium]-di-\m~2~-glycinato] dibromide]
;
_journal_coeditor_code           WM5177
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              875
_journal_page_last               878
_journal_paper_doi               10.1107/S2056989015012219
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Sr (C2 H5 N1 O2)2 (H2 O1)3] Br2'
_chemical_formula_moiety         'C4 H16 N2 O7 Sr 2+, 2(Br -)'
_chemical_formula_sum            'C4 H16 Br2 N2 O7 Sr'
_chemical_formula_weight         451.63
_chemical_name_systematic
;
<i>catena</i>-Poly[[[triaquastrontium]-di-\m~2~-glycinato] dibromide]
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4198(9)
_cell_length_b                   9.5438(5)
_cell_length_c                   8.2402(4)
_cell_measurement_reflns_used    6100
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      2.5
_cell_volume                     1291.30(12)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1995)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            22178
_diffrn_reflns_theta_full        27.998
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_min         2.468
_exptl_absorpt_coefficient_mu    10.384
_exptl_absorpt_correction_T_max  0.410
_exptl_absorpt_correction_T_min  0.251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 1999)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.323
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.675
_refine_ls_extinction_coef       0.0086(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick 2015)
;
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1564
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0228
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0169P)^2^+1.7773P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0466
_refine_ls_wR_factor_ref         0.0569
_reflns_number_gt                1244
_reflns_number_total             1564
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5177sup1.cf
_cod_data_source_block           I
_cod_database_code               2240889
_shelx_estimated_absorpt_t_min   0.305
_shelx_estimated_absorpt_t_max   0.423
_shelx_hkl_checksum              45770
_shelx_res_checksum              58799
_cod_database_fobs_code 2240889