Formation of a one-dimensional water chain containing two linking patterns of planar water tetramers
Zhang, Xiang-Dong; Ge, Chun-Hua; Yu, Fang; Liu, Qi-Tao; Zhu, Miao-Li; Acta Crystallographica Section C 63 (2007) m519–m521; doi:10.1107/S0108270107047294

data_2016226
_publ_section_title
;
 Formation of a one-dimensional water chain containing two linking
 patterns of planar water tetramers
;
_journal_coeditor_code           AV3107
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m519
_journal_page_last               m521
_journal_paper_doi               10.1107/S0108270107047294
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Ni2 (C14 H12 N2 O8) (C12 H8 N2)2 (H2 O)2] , 12H2 O'
_chemical_formula_moiety         'C38 H32 N6 Ni2 O10 , 12H2 O'
_chemical_formula_sum            'C38 H56 N6 Ni2 O22'
_chemical_formula_weight         1066.31
_chemical_name_systematic
;
\m-p-phenylenediamine-N,N,N',N'-tetraacetato-
bis[aqua(1,10-phenanthroline)nickel(II)]
;
_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           SHELXL97
_cell_angle_alpha                91.3360(10)
_cell_angle_beta                 108.4260(10)
_cell_angle_gamma                107.5360(10)
_cell_formula_units_Z            1
_cell_length_a                   10.2082(7)
_cell_length_b                   10.3481(7)
_cell_length_c                   12.4101(8)
_cell_measurement_reflns_used    645
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      22.46
_cell_measurement_theta_min      2.75
_cell_volume                     1175.71(14)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0156
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6344
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             558
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4092
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0473P)^2^+0.1519P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0833
_reflns_number_gt                3613
_reflns_number_total             4092
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av3107.cif
_cod_data_source_block           I
_cod_database_code               2016226
_cod_database_fobs_code          2016226