Crystal structure of catena-poly[tetraaqua(μ2-4,4′(E)-ethene-1,2-diyldipyridine-κ2 N:N′)nickel(II)] bis(6-methyl-2-oxo-1,2-dihydro-pyridine-4-carboxylate) pentahydrate, C26H42N4O15Ni
Li, Guan Feng; Liu, Qiu Xia; Li, Rong Fang; Feng, Xun; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 695–697; doi:10.1515/ncrs-2015-0238

data_8106980
_publ_section_title
;
 Crystal structure of
 catena-poly[tetraaqua(\m2-4,4&#x2032;(E)-ethene-1,2-diyldipyridine-\k2
 N:N&#x2032;)nickel(II)]
 bis(6-methyl-2-oxo-1,2-dihydro-pyridine-4-carboxylate) pentahydrate,
 C26H42N4O15Ni
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              695
_journal_page_last               697
_journal_paper_doi               10.1515/ncrs-2015-0238
_journal_volume                  231
_journal_year                    2016
_chemical_formula_sum            'C26 H40 N4 Ni O15'
_chemical_formula_weight         707.33
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                71.4300(10)
_cell_angle_beta                 79.5680(10)
_cell_angle_gamma                85.6210(10)
_cell_formula_units_Z            1
_cell_length_a                   6.9662(8)
_cell_length_b                   9.0381(10)
_cell_length_c                   13.4863(15)
_cell_measurement_reflns_used    3787
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.872
_cell_measurement_theta_min      2.983
_cell_volume                     791.44(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7069
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  0.9108
_exptl_absorpt_correction_T_min  0.7780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.055
_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     243
_refine_ls_number_reflns         3579
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0364
_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^)+(0.0495P)^2^+0.3675P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.0998
_reflns_number_gt                3200
_reflns_number_total             3579
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2015-0238_suppl.cif
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8106980