Secrets of Solid State and Aqueous Solution Structures of [Ni(tmdta)](2-).
Meier, Roland; Platas-Iglesias, Carlos; Heinemann, Frank W.; Linti, Gerald; Schulte, Jürgen; Srivastava, Sunil K.; Inorganic chemistry 53 (2014) 6684–6697; doi:10.1021/ic5004325

data_4338821
_publ_section_title
;
 Secrets of Solid State and Aqueous Solution Structures of
 [Ni(tmdta)](2-).
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6684
_journal_page_last               6697
_journal_paper_doi               10.1021/ic5004325
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C11 H14 N2 Ni O8, H10 Ni O6, 2(H2 O)'
_chemical_formula_sum            'C11 H28 N2 Ni2 O16'
_chemical_formula_weight         561.77
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      52
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_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                   13.213(3)
_cell_length_b                   11.612(2)
_cell_length_c                   13.676(3)
_cell_measurement_temperature    200(2)
_cell_volume                     2098.3(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0850
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23440
_diffrn_reflns_theta_full        30.36
_diffrn_reflns_theta_max         30.36
_diffrn_reflns_theta_min         2.77
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.876
_exptl_absorpt_correction_T_max  0.4953
_exptl_absorpt_correction_T_min  0.4040
_exptl_absorpt_correction_type   numerical
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.506
_exptl_crystal_size_mid          0.479
_exptl_crystal_size_min          0.412
_refine_diff_density_max         1.160
_refine_diff_density_min         -1.395
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3144
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0654P)^2^+1.3748P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1090
_reflns_number_gt                2770
_reflns_number_total             3144
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5004325_si_002.cif
_cod_data_source_block           Ni(H2O)6-Ni(tmdta)-2H2O-2a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4338819--4338821.cif.
;
_cod_original_cell_volume        2098.4(7)
_cod_database_code               4338821