Bis(triethanolamine-<i>N</i>,<i>O</i>,<i>O</i>')nickel(II) bis(saccharinate)
Topcu, Yildiray; Andac, Omer; Yilmaz, Veysel T.; Harrison, William T. A.; Acta Crystallographica Section E 57 (2001) m82–m84; doi:10.1107/S1600536801001878

data_2200101
_publ_section_title
;
 Bis(triethanolamine-<i>N</i>,<i>O</i>,<i>O</i>')nickel(II)
 bis(saccharinate)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m82
_journal_page_last               m84
_journal_paper_doi               10.1107/S1600536801001878
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Ni (C6 H15 N O3)2] (C7 H4 N O3 S)2'
_chemical_formula_moiety         'C12 H30 N2 O6 Ni 2+, 2C7 H4 N1 O3 S1 1-'
_chemical_formula_sum            'C26 H38 N4 Ni O12 S2'
_chemical_formula_weight         721.43
_chemical_name_systematic
;
Bis(triethanolamine-N,O,O')nickel(II) bis(saccharinate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.7320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.3714(4)
_cell_length_b                   12.9097(8)
_cell_length_c                   15.7403(9)
_cell_measurement_reflns_used    3145
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.61
_cell_volume                     1484.27(15)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full .994
_diffrn_measured_fraction_theta_max .994
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0480
_diffrn_reflns_av_sigmaI/netI    .0502
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9255
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    .866
_exptl_absorpt_correction_T_max  .909
_exptl_absorpt_correction_T_min  .759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       diamond
_exptl_crystal_F_000             756
_exptl_crystal_size_max          .31
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .11
_refine_diff_density_max         1.478
_refine_diff_density_min         -.424
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .990
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3417
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .990
_refine_ls_R_factor_all          .0763
_refine_ls_R_factor_gt           .0483
_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^)+(0.0907P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1427
_reflns_number_gt                2396
_reflns_number_total             3417
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6011.cif
_cod_data_source_block           oa_13
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200101