Trichloro(sarcosinio)zinc(II) monohydrate
Krishnakumar, R. V.; Subha Nandhini, M.; Natarajan, S.; Acta Crystallographica Section E 57 (2001) m192–m194; doi:10.1107/S160053680100592X

data_2200311
_publ_section_title
;
 Trichloro(sarcosinio)zinc(II) monohydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m192
_journal_page_last               m194
_journal_paper_doi               10.1107/S160053680100592X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Zn Cl3 (C3 H8 N O2)], H2 O1'
_chemical_formula_moiety         'C3 H8 Cl3 N1 O2 Zn, H2 O1'
_chemical_formula_sum            'C3 H10 Cl3 N O3 Zn'
_chemical_formula_weight         279.84
_chemical_name_common
;
 Trichloro(sarcosinium) zinc(II) monohydrate
;
_chemical_name_systematic
;
 Trichloro(sarcosinium) zinc(II) monohydrate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.62(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.6181(12)
_cell_length_b                   7.4989(11)
_cell_length_c                   9.900(4)
_cell_measurement_reflns_used    1017
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      6
_cell_volume                     490.8(2)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    'PLATON (Spek, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Enraf-Nonius sealed tube'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0080
_diffrn_reflns_av_sigmaI/netI    .0133
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1017
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        .1
_diffrn_standards_interval_count 200
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.281
_exptl_absorpt_correction_T_max  .993
_exptl_absorpt_correction_T_min  .812
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_density_meas      1.90(3)
_exptl_crystal_density_method
'floatation in a mixture of carbon tetrachloride and bromoform'
_exptl_crystal_description       plates
_exptl_crystal_F_000             280
_exptl_crystal_size_max          .38
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .12
_refine_diff_density_max         .302
_refine_diff_density_min         -.237
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .010(18)
_refine_ls_extinction_coef       .051(4)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.275
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         933
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.274
_refine_ls_R_factor_all          .0179
_refine_ls_R_factor_gt           .0173
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0239P)^2^+0.1562P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0527
_reflns_number_gt                913
_reflns_number_total             933
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6068.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2200311
_cod_database_fobs_code          2200311