Crystal structure of <i>catena</i>-poly[[cadmium(II)-di-μ~2~-bromido-μ~2~-<small>L</small>-proline-κ^2^<i>O</i>:<i>O</i>'] monohydrate]
Sathiskumar, S.; Balakrishnan, T.; Ramamurthi, K.; Thamotharan, S.; Acta Crystallographica Section E 71 (2015) 217–219; doi:10.1107/S2056989015001176

data_2240412
_publ_section_title
;
 Crystal structure of
 <i>catena</i>-poly[[cadmium(II)-di-\m~2~-bromido-\m~2~-<small>L</small>-proline-\k^2^<i>O</i>:<i>O</i>']
 monohydrate]
;
_journal_coeditor_code           CV5483
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              217
_journal_page_last               219
_journal_paper_doi               10.1107/S2056989015001176
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cd Br2 (C5 H9 N O2)], H2 O'
_chemical_formula_moiety         'C5 H9 Cd Br2 N O2, H2 O'
_chemical_formula_sum            'C5 H11 Br2 Cd N O3'
_chemical_formula_weight         405.37
_chemical_name_systematic
'<i>catena</i>-Poly[[cadmium(II)-di-\m~2~-bromido-\m~2~-<i>L</i>-proline-\k^2^<i>O</i>:<i>O</i>'] monohydrate]'
_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-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1891(8)
_cell_length_b                   13.4961(11)
_cell_length_c                   7.4491(5)
_cell_measurement_reflns_used    4066
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      55.178
_cell_measurement_theta_min      5.005
_cell_volume                     1024.35(13)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT and XPREP (Bruker, 2008)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_structure_refinement
;
SHELXL2014/6 (Sheldrick, 2015)
;
_computing_structure_solution
;
atomic coordinates of chlorido analogue (Yukawa <i>et al.</i>, 1983)
used as starting values in the initial cycles of the
refinement
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8264
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.231
_diffrn_reflns_theta_min         3.124
_exptl_absorpt_coefficient_mu    9.903
_exptl_absorpt_correction_T_max  0.155
_exptl_absorpt_correction_T_min  0.129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.629
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.021
_refine_diff_density_min         -1.068
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 705 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   0.035(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         2481
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0243P)^2^+1.4185P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                1964
_reflns_number_total             2481
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cv5483sup1.cf
_cod_data_source_block           I
_cod_database_code               2240412
_cod_database_fobs_code          2240412
_shelx_estimated_absorpt_t_min   0.129
_shelx_estimated_absorpt_t_max   0.155
_shelx_hkl_checksum              15966
_shelx_res_checksum              32766
_shelxl_version_number           2014/6