μ-Biphenyl-3,3',4,4'-tetracarboxylato-κ^2^<i>O</i>^3^:<i>O</i>^3'^-bis[triaqua(2,2'-bipyridyl-κ^2^<i>N</i>,<i>N</i>')nickel(II)] hexahydrate
Zhou, Dong; Shao, Min; He, Xiang; Zhao, Yongmei; Zhu, Shourong; Acta Crystallographica Section E 65 (2009) m562–m563; doi:10.1107/S1600536809014639

data_2221853
_publ_section_title
;\m-Biphenyl-3,3',4,4'-tetracarboxylato-\k^2^<i>O</i>^3^:<i>O</i>^3'^-bis[triaqua(2,2'-bipyridyl-\k^2^<i>N</i>,<i>N</i>')nickel(II)]
 hexahydrate
;
_journal_coeditor_code           WM2225
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m562
_journal_page_last               m563
_journal_paper_doi               10.1107/S1600536809014639
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ni2 (C16 H6 O8) (C10 H8 N2)2 (H2 O)6], 6H2 O'
_chemical_formula_moiety         'C36 H34 N4 Ni2 O14, 6H2 O'
_chemical_formula_sum            'C36 H46 N4 Ni2 O20'
_chemical_formula_weight         972.19
_chemical_name_systematic
;
\m-Biphenyl-3,3',4,4'-tetracarboxylato-\k^2^<i>O</i>^3^:<i>O</i>^3'^-
bis[triaqua(2,2'-bipyridyl-\k^2^<i>N</i>,<i>N</i>')nickel(II)] hexahydrate
;
_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
_cell_angle_alpha                105.445(2)
_cell_angle_beta                 98.075(2)
_cell_angle_gamma                92.162(3)
_cell_formula_units_Z            1
_cell_length_a                   7.5126(14)
_cell_length_b                   12.088(2)
_cell_length_c                   12.285(2)
_cell_measurement_reflns_used    1042
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.16
_cell_measurement_theta_min      2.75
_cell_volume                     1061.4(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics
'DIAMOND (Brandenburg & Putz, 2006) and ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0837
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5556
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.971
_exptl_absorpt_correction_T_max  0.8680
_exptl_absorpt_correction_T_min  0.8294
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            light-blue
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flat
_exptl_crystal_F_000             506
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.533
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3698
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\s^2^(Fo^2^)+(0.0835P)^2^+0.0076P]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1500
_refine_ls_wR_factor_ref         0.1721
_reflns_number_gt                2526
_reflns_number_total             3698
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2225.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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 
;
_cod_database_code               2221853
_cod_database_fobs_code          2221853