Diaquabis(5-<i>n</i>-butylpyridine-2-carboxylato-κ^2^<i>N</i>,<i>O</i>)nickel(II) dihydrate
Liang Qin; Hai-Fu Guo; Xiang Li; De-Yun Ma; Wen-Dong Song; Acta Crystallographica Section E 63 (2007) m2853–m2853; doi:10.1107/S1600536807053603

data_2215760
_publ_section_title
;Diaquabis(5-<i>n</i>-butylpyridine-2-carboxylato-\k^2^<i>N</i>,<i>O</i>)nickel(II)
 dihydrate
;
_journal_coeditor_code           BG2115
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2853
_journal_page_last               m2853
_journal_paper_doi               10.1107/S1600536807053603
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (C10 H13 N O2)2 (H2 O)2] , 2H2 O'
_chemical_formula_moiety         'C20 H28 N2 Ni O6 , 2H2 O'
_chemical_formula_sum            'C20 H32 N2 Ni O8'
_chemical_formula_weight         487.19
_chemical_name_systematic
;
Diaquabis(5-<i>n</i>-butylpyridine-2-carboxylato-\
\k^2^<i>N</i>,<i>O</i>)nickel(II) dihydrate
;
_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                79.378(3)
_cell_angle_beta                 79.191(3)
_cell_angle_gamma                80.152(3)
_cell_formula_units_Z            1
_cell_length_a                   5.2217(10)
_cell_length_b                   9.9614(17)
_cell_length_c                   11.5070(19)
_cell_measurement_reflns_used    1053
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.8
_cell_measurement_theta_min      3.6
_cell_volume                     572.05(17)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX 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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3673
_diffrn_reflns_theta_full        25.19
_diffrn_reflns_theta_max         25.19
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.895
_exptl_absorpt_correction_T_max  0.9238
_exptl_absorpt_correction_T_min  0.8701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             258
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.453
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2022
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0410
_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^)+(0.0598P)^2^+0.0105P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1049
_reflns_number_gt                1747
_reflns_number_total             2022
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2115.cif
_cod_data_source_block           I
_cod_database_code               2215760
_cod_database_fobs_code          2215760