Crystal structure of aquabis(m4-benzene-1,3,5-tricarboxylato-k4O1:O2:O3:O5)-[m2-N,N'-bis(3-pyridylmethylammonium)butane-k2N:N']dinickel(II) tetrahydrate, Ni2(H2O)(C9H3O6)2(C16H24N4) · 4H2O
Li-Jing Fan; Ying-Ying Liu; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 486–; doi:

data_8102761
_publ_section_title
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 Crystal structure of
 aquabis(m4-benzene-1,3,5-tricarboxylato-k4O1:O2:O3:O5)-[m2-N,N'-bis(3-pyridylmethylammonium)butane-k2N:N']dinickel(II)
 tetrahydrate, Ni2(H2O)(C9H3O6)2(C16H24N4) &#x00B7; 4H2O
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_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              486
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C68 H80 N8 Ni4 O34'
_chemical_formula_sum            'C68 H80 N8 Ni4 O34'
_chemical_formula_weight         1788.24
_chemical_melting_point          ?
_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            2
_cell_length_a                   10.4874(4)
_cell_length_b                   15.9036(5)
_cell_length_c                   26.1360(12)
_cell_measurement_reflns_used    5996
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.6870
_cell_measurement_theta_min      4.1315
_cell_volume                     4359.2(3)
_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 0.985
_diffrn_measured_fraction_theta_max 0.898
_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  0.0744
_diffrn_reflns_av_sigmaI/netI    0.1707
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            25047
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.76
_diffrn_reflns_theta_min         4.15
_exptl_absorpt_coefficient_mu    0.935
_exptl_absorpt_correction_T_max  0.829
_exptl_absorpt_correction_T_min  0.755
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.009(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         10760
_refine_ls_number_restraints     296
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1212
_refine_ls_R_factor_gt           0.0588
_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^)+(0.0600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1383
_reflns_number_gt                6126
_reflns_number_total             10760
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3056.cff
_cod_data_source_block           FLJ
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 1555 2011-01-17 13:19:09Z saulius 

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_database_code               8102761