Crystal structure of a new homochiral one-dimensional zincophosphate containing <small>L</small>-methionine
Chouat, Nadjet; Hasnaoui, Mohammed Abdelkrim; Sassi, Mohamed; Bengueddach, Abdelkader; Lusvardi, Gigliola; Cornia, Andrea; Acta Crystallographica Section E 71 (2015) 832–835; doi:10.1107/S2056989015011561

data_2240868
_publ_section_title
;
 Crystal structure of a new homochiral one-dimensional zincophosphate
 containing <small>L</small>-methionine
;
_journal_coeditor_code           WM5165
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              832
_journal_page_last               835
_journal_paper_doi               10.1107/S2056989015011561
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Zn  (H P O4) (C5 H11 N O2 S)]'
_chemical_formula_moiety         'C5 H12 N O6 P S Zn'
_chemical_formula_sum            'C5 H12 N O6 P S Zn'
_chemical_formula_weight         310.56
_chemical_name_systematic
;
<i>catena</i>-Poly[[(<i>L</i>-methionine-\k<i>O</i>)zinc]-\m~3~-(hydrogen
phosphato)-\k^3^<i>O</i>:<i>O</i>':<i>O</i>'']
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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                   5.2210(2)
_cell_length_b                   9.1889(4)
_cell_length_c                   22.1559(10)
_cell_measurement_reflns_used    2621
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.40
_cell_volume                     1062.93(8)
_computing_cell_refinement
;
APEX2 (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR92 (Altomare et al., 1993)
;
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 66
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker--Nonius X8 APEX four-circle'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            7417
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.016
_diffrn_reflns_theta_min         2.400
_exptl_absorpt_coefficient_mu    2.665
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.941
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.356
_refine_ls_abs_structure_details
;
Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.055(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         2699
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0345
_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
'w=1/[\s^2^(Fo^2^)+(0.0227P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0564
_reflns_number_gt                2334
_reflns_number_total             2699
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5165sup1.cif
_cod_data_source_block           I
_cod_database_code               2240868
_shelx_estimated_absorpt_t_min   0.473
_shelx_estimated_absorpt_t_max   0.974
_shelx_hkl_checksum              65135
_shelx_res_checksum              98277
_cod_database_fobs_code 2240868