Diaquabis[μ-(<i>R</i>,<i>R</i>)-tartrato-κ^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^3^,<i>O</i>^4^]dinickel(II) trihydrate
Scherb, Sandra; Näther, Christian; Bensch, Wolfgang; Acta Crystallographica Section C 58 (2002) m135–m136; doi:10.1107/S0108270101021059

data_2012477
_publ_section_title
;Diaquabis[\m-(<i>R</i>,<i>R</i>)-tartrato-\k^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^3^,<i>O</i>^4^]dinickel(II)
 trihydrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m135
_journal_page_last               m136
_journal_paper_doi               10.1107/S0108270101021059
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Ni2 (C4 H4 O6)2 (H2 O)2], 3H2 O'
_chemical_formula_moiety         'C8 H12 Ni2 O14, 3H2 O1'
_chemical_formula_sum            'C8 H18 Ni2 O17'
_chemical_formula_weight         503.64
_chemical_name_systematic
;
Diaquabis ((R,R)-tartrato-O^1^,O^2^:O^3^,O^4^)dinickel(II) Trihydrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8072(5)
_cell_length_b                   11.0636(8)
_cell_length_c                   17.9361(9)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3
_cell_volume                     1549.24(17)
_computing_cell_refinement       'IPDS Program Package'
_computing_data_collection       'IPDS Program Package (Stoe & Cie, 1998)'
_computing_data_reduction        'IPDS Program Package'
_computing_molecular_graphics    'XP in SHELXTL (Bruker, 1998)'
_computing_publication_material  'CIFTAB in SHELXTL'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .967
_diffrn_measured_fraction_theta_max .967
_diffrn_measurement_device_type  'Stoe Imaging Plate Diffraction System'
_diffrn_measurement_method       \f
_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  .0406
_diffrn_reflns_av_sigmaI/netI    .0194
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22323
_diffrn_reflns_theta_full        28.07
_diffrn_reflns_theta_max         28.07
_diffrn_reflns_theta_min         2.85
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.529
_exptl_absorpt_correction_T_max  .7353
_exptl_absorpt_correction_T_min  .6052
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE; Stoe & Cie, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .2
_refine_diff_density_max         .377
_refine_diff_density_min         -.803
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .002(9)
_refine_ls_extinction_coef       .0083(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3665
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          .0243
_refine_ls_R_factor_gt           .0238
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0446P)^2^+0.7939P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .0627
_refine_ls_wR_factor_ref         .0630
_reflns_number_gt                3602
_reflns_number_total             3665
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av1097.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constrained' was replaced with
the value 'constr' 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_database_code               2012477
_cod_database_fobs_code          2012477