Bis[1-hydroxyethylidenediphosphonato(1{-})](1,10-phenanthroline)nickel(II) monohydrate
Zhang, Xiangdong; Ge, Chunhua; Zhang, Xiaoyan; Liu, Qitao; Acta Crystallographica Section E 64 (2008) m398–m398; doi:10.1107/S1600536807065129

data_2217513
_publ_section_title
;
 Bis[1-hydroxyethylidenediphosphonato(1{-})](1,10-phenanthroline)nickel(II)
 monohydrate
;
_journal_coeditor_code           HB2645
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m398
_journal_page_last               m398
_journal_paper_doi               10.1107/S1600536807065129
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ni (C2 H6 O7 P2)2 (C12 H8 N2)], H2 O'
_chemical_formula_moiety         'C16 H20 N2 Ni O14 P4, H2 O'
_chemical_formula_sum            'C16 H22 N2 Ni O15 P4'
_chemical_formula_weight         664.95
_chemical_name_systematic
;
Bis[1-hydroxyethylidenediphosphonato(1-)](1,10-phenanthroline)nickel(II)
monohydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.164(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.108(2)
_cell_length_b                   18.572(2)
_cell_length_c                   7.5142(9)
_cell_measurement_reflns_used    542
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.65
_cell_measurement_theta_min      2.77
_cell_volume                     2387.5(5)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \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  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6424
_diffrn_reflns_theta_full        25.70
_diffrn_reflns_theta_max         25.70
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    1.162
_exptl_absorpt_correction_T_max  0.819
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.321
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2268
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0410P)^2^+5.7735P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1010
_reflns_number_gt                1857
_reflns_number_total             2268
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2645.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap and geom' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_Hall     '-C2yc '
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2217513
_cod_database_fobs_code          2217513