Crystal structure of poly[[μ~2~-diaqua-diaqua-μ~2~-<small>L</small>-proline-κ^2^<i>O</i>:<i>O</i>'-strontium] dibromide]
Sathiskumar, Selladurai; Balakrishnan, Thangavelu; Ramamurthi, Kandasamy; Thamotharan, Subbiah; Acta Crystallographica Section E 71 (2015) 1199–1202; doi:10.1107/S2056989015017302

data_2241066
_publ_section_title
;
 Crystal structure of
 poly[[\m~2~-diaqua-diaqua-\m~2~-<small>L</small>-proline-\k^2^<i>O</i>:<i>O</i>'-strontium]
 dibromide]
;
_journal_coeditor_code           ZS2346
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1199
_journal_page_last               1202
_journal_paper_doi               10.1107/S2056989015017302
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Sr (C5 H9 N1 O2) (H2 O)4] Br2'
_chemical_formula_moiety         'C5 H17 N O6 Sr 2+, 2(Br -)'
_chemical_formula_sum            'C5 H17 Br2 N O6 Sr'
_chemical_formula_weight         434.63
_chemical_name_systematic
;
Poly[[\m~2~-diaqua-diaqua-\m~2~-<i>L</i>-proline-\k^2^<i>O</i>:<i>O</i>'-\
strontium] dibromide]
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                   6.7079(4)
_cell_length_b                   12.9125(9)
_cell_length_c                   15.4499(11)
_cell_measurement_reflns_used    7063
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      2.6
_cell_volume                     1338.20(16)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT and XPREP (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>, 1993)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w nd \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14183
_diffrn_reflns_theta_full        24.993
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_min         2.637
_exptl_absorpt_coefficient_mu    10.008
_exptl_absorpt_correction_T_max  0.44
_exptl_absorpt_correction_T_min  0.26
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SABABS; Bruker, 2004)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.157
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.858
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 788 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   0.008(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2345
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0267P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0627
_reflns_number_gt                2081
_reflns_number_total             2345
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zs2346sup1.cif
_cod_data_source_block           I
_cod_database_code               2241066
_shelx_estimated_absorpt_t_min   0.315
_shelx_estimated_absorpt_t_max   0.434
_shelx_hkl_checksum              65917
_shelx_res_checksum              73324
_cod_database_fobs_code 2241066