Poly[μ~2~-aqua-aqua[μ~3~-<i>N</i>-butyl-<i>N</i>-(2-hydroxyethyl)dithiocarbamato-κ^3^<i>O</i>,<i>O</i>':<i>S</i>]sodium]
Bhat, Muzzaffar A.; Jain, Shalini; Srivastava, Sanjay K.; Butcher, Ray J.; Wikaira, Jan; Acta Crystallographica Section E 72 (2016) 196–198; doi:10.1107/S2056989016000657

data_2241476
_publ_section_title
;
 Poly[\m~2~-aqua-aqua[\m~3~-<i>N</i>-butyl-<i>N</i>-(2-hydroxyethyl)dithiocarbamato-\k^3^<i>O</i>,<i>O</i>':<i>S</i>]sodium]
;
_journal_coeditor_code           CV5500
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              196
_journal_page_last               198
_journal_paper_doi               10.1107/S2056989016000657
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Na (C7 H14 N O S2) (H2 O)2]'
_chemical_formula_moiety         'C7 H18 N Na O3 S2'
_chemical_formula_sum            'C7 H18 N Na O3 S2'
_chemical_formula_weight         251.33
_chemical_name_systematic
Poly[\m~2~-aqua-aqua[\m~3~-<i>N</i>-butyl-<i>N</i>-(2-hydroxyethyl)dithiocarbamato-\k^3^<i>O</i>,<i>O</i>':<i>S</i>]sodium]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 101.868(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.6223(3)
_cell_length_b                   5.83790(10)
_cell_length_c                   14.7114(3)
_cell_measurement_reflns_used    4003
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      76.5510
_cell_measurement_theta_min      3.0830
_cell_volume                     1313.02(4)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2012)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.6501
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type
'Agilent SuperNova Dual Source diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5973
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         76.442
_diffrn_reflns_theta_min         2.890
_exptl_absorpt_coefficient_mu    3.901
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_description
;
chunk
;
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.387
_refine_ls_extinction_coef       0.0041(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         2731
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0288
_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^)+(0.0516P)^2^+0.3898P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0798
_reflns_number_gt                2617
_reflns_number_total             2731
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cv5500sup1.cif
_cod_data_source_block           I
_cod_database_code               2241476
_shelx_hkl_checksum              68756
_shelx_res_checksum              83273
_cod_database_fobs_code 2241476