Bis(triethanolamine-<i>N</i>,<i>O</i>,<i>O</i>')zinc(II) disaccharinate
Topcu, Yildiray; Yilmaz, Veysel T.; Thöne, Carsten; Acta Crystallographica Section E 57 (2001) m600–m602; doi:10.1107/S1600536801019857

data_2200701
_publ_section_title
;
 Bis(triethanolamine-<i>N</i>,<i>O</i>,<i>O</i>')zinc(II)
 disaccharinate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m600
_journal_page_last               m602
_journal_paper_doi               10.1107/S1600536801019857
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C12 H30 Zn N2 O6, 2(C7 H4 N O3 S)'
_chemical_formula_sum            'C26 H38 N4 O12 S2 Zn'
_chemical_formula_weight         728.09
_chemical_name_systematic
;
Bis(triethanolamine-N,O,O')zinc(II) saccharinate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.190(6)
_cell_angle_beta                 87.432(6)
_cell_angle_gamma                65.639(6)
_cell_formula_units_Z            1
_cell_length_a                   7.9428(12)
_cell_length_b                   8.6647(14)
_cell_length_c                   12.1383(18)
_cell_measurement_reflns_used    8018
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      2.6
_cell_volume                     734.0(2)
_computing_cell_refinement       'Bruker SAINT (Bruker, 1998)'
_computing_data_collection       'Bruker SMART (Bruker, 1998)'
_computing_data_reduction        'Bruker SAINT (Bruker, 1998)'
_computing_molecular_graphics    'Siemens XP (Siemens, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full .992
_diffrn_measured_fraction_theta_max .992
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'Omega- and phi-scans'
_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  .0380
_diffrn_reflns_av_sigmaI/netI    .0314
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12918
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    1.051
_exptl_absorpt_correction_T_max  .9206
_exptl_absorpt_correction_T_min  .7164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             380
_exptl_crystal_size_max          .34
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .08
_refine_diff_density_max         1.166
_refine_diff_density_min         -1.807
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    'O-H freely, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4266
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          .0458
_refine_ls_R_factor_gt           .0402
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0814P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1128
_reflns_number_gt                3731
_reflns_number_total             4266
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            na6107.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2200701