Crystal structure of hexaaquabis(hydrogen m-benzene-1,3,5-tricarboxylato-kO)-[m2-N,N'-bis(3-pyridylmethylamino)butane-k2N:N']dinickel(II) sesquihydrate, Ni2(H2O)6(C9H4O6)2(C16H22N4) · 1.5H2O
Li-Jing Fan; Ying-Ying Liu; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 535–; doi:

data_8102774
_publ_section_title
;
 Crystal structure of hexaaquabis(hydrogen
 m-benzene-1,3,5-tricarboxylato-kO)-[m2-N,N'-bis(3-pyridylmethylamino)butane-k2N:N']dinickel(II)
 sesquihydrate, Ni2(H2O)6(C9H4O6)2(C16H22N4) &#x00B7; 1.5H2O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              535
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C68 H90 N8 Ni4 O39'
_chemical_formula_sum            'C68 H90 N8 Ni4 O39'
_chemical_formula_weight         1878.32
_chemical_melting_point          ?
_chemical_name_systematic
;
Poly{[tetrahydratebis(<i>\m</i>-benzene-1,3,5-tricarboxylato-<i>\k</i>O)\
[<i>\m^2^</i>-<i>N</i>,<i>N</i>'-bis(3-pyridylmethylamino)butane-\
<i>\k^2^</i>N:N']bisnickel(II)] trihydrate},
{[Ni~2~(C~9~H~4~O~6~)~2~(C~16~H~22~N~4~)(H~2~O)~6~].1.5H~2~O}
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.406(4)
_cell_angle_beta                 102.509(4)
_cell_angle_gamma                107.112(4)
_cell_formula_units_Z            1
_cell_length_a                   11.9487(6)
_cell_length_b                   12.0469(6)
_cell_length_c                   14.9025(5)
_cell_measurement_reflns_used    4436
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2188
_cell_measurement_theta_min      4.1869
_cell_volume                     1958.39(17)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis [2]'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 [4](Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 [3]'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_sigmaI/netI    0.1202
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15374
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.28
_diffrn_reflns_theta_min         4.20
_exptl_absorpt_coefficient_mu    1.049
_exptl_absorpt_correction_T_max  0.769
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             978
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         9010
_refine_ls_number_restraints     249
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.1084
_refine_ls_R_factor_gt           0.0524
_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^)+(0.0590P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1339
_reflns_number_gt                4771
_reflns_number_total             9010
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3073.cff
_cod_data_source_block           mm
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
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_cod_original_cell_volume        1958.39(15)
_cod_database_code               8102774