Aqua(2,9-dimethyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')diformato-κ^2^<i>O</i>,<i>O</i>';κ<i>O</i>-nickel(II) monohydrate
Xia, Ping; Lin, Jian-Li; Ni, Sheng-Liang; Acta Crystallographica Section E 67 (2011) m1181–; doi:10.1107/S1600536811030558

data_2231768
_publ_section_title
;
 Aqua(2,9-dimethyl-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')diformato-\k^2^<i>O</i>,<i>O</i>';\k<i>O</i>-nickel(II)
 monohydrate
;
_journal_coeditor_code           ZK2016
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1181
_journal_paper_doi               10.1107/S1600536811030558
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ni (H C O2)2 (C14 H12 N2) (H2 O)], H2 O'
_chemical_formula_moiety         'C16 H16 N2 Ni O5, H2 O'
_chemical_formula_sum            'C16 H18 N2 Ni O6'
_chemical_formula_weight         393.03
_chemical_name_systematic
;
Aqua(2,9'-dimethyl-1,10'-phenanthroline-\k^2^<i>N</i>,<i>N</i>')diformato-
\k^2^<i>O</i>,<i>O'</i>;\k<i>O</i>-nickel(II) monohydrate
;
_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                82.42(3)
_cell_angle_beta                 81.77(3)
_cell_angle_gamma                76.10(3)
_cell_formula_units_Z            2
_cell_length_a                   7.3992(15)
_cell_length_b                   10.373(2)
_cell_length_c                   11.442(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      3.11
_cell_volume                     839.3(3)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8265
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    1.191
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.674
_refine_ls_extinction_coef       0.0015(3)
_refine_ls_extinction_method     shelxl
_refine_ls_goodness_of_fit_ref   1.219
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3785
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.219
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0353
_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^)+(0.0328P)^2^+1.2744P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.1178
_reflns_number_gt                3214
_reflns_number_total             3785
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zk2016.cif
_cod_data_source_block           I
_cod_database_code               2231768
_cod_database_fobs_code          2231768