Aquadichloro(2,9-dimethyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')nickel(II)
Cai-Feng Ding; Yan-Fang Miao; Bing-Qing Tian; Xue-Mei Li; Shu-Sheng Zhang; Acta Crystallographica Section E 62 (2006) m1062–m1063; doi:10.1107/S1600536806013250

data_2208933
_publ_section_title
Aquadichloro(2,9-dimethyl-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')nickel(II)
_journal_coeditor_code           KP2015
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1062
_journal_page_last               m1063
_journal_paper_doi               10.1107/S1600536806013250
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ni Cl2 (C14 H12 N2) (H2 O)]'
_chemical_formula_moiety         'C28 H28 Cl4 N4 Ni2 O2'
_chemical_formula_sum            'C28 H28 Cl4 N4 Ni2 O2'
_chemical_formula_weight         711.76
_chemical_name_systematic
;
Aquadichloro(2,9-dimethyl-1,10-phenanthroline-\k^2^N,N')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           SHELXL-97
_cell_angle_alpha                106.692(3)
_cell_angle_beta                 93.545(4)
_cell_angle_gamma                103.467(2)
_cell_formula_units_Z            4
_cell_length_a                   7.5631(13)
_cell_length_b                   11.501(2)
_cell_length_c                   18.924(4)
_cell_measurement_reflns_used    3906
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.5
_cell_volume                     1518.6(5)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 2003)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Siemens SMART 1000 CCD area-detector'
_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  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8714
_diffrn_reflns_theta_full        26.08
_diffrn_reflns_theta_max         26.08
_diffrn_reflns_theta_min         1.90
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.624
_exptl_absorpt_correction_T_max  0.9088
_exptl_absorpt_correction_T_min  0.6414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.042
_refine_diff_density_min         -0.490
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5826
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0453
_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^)+(0.0726P)^2^+0.9988P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1278
_reflns_number_gt                4892
_reflns_number_total             5826
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2015.cif
_cod_data_source_block           I
_cod_original_cell_volume        1518.7(5)
_cod_database_code               2208933
_cod_database_fobs_code          2208933