Tris(phenanthroline-κ^2^<i>N</i>,<i>N</i>')nickel(II) bis(malate) tetrahydrate
Guo-Bing Yan; Acta Crystallographica Section E 62 (2006) m2664–m2665; doi:10.1107/S1600536806037391

data_2210835
_publ_section_title
;
 Tris(phenanthroline-\k^2^<i>N</i>,<i>N</i>')nickel(II) bis(malate)
 tetrahydrate
;
_journal_coeditor_code           XU2121
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2664
_journal_page_last               m2665
_journal_paper_doi               10.1107/S1600536806037391
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (C12 H8 N2)3] (C4 H5 O5)2, 4H2 O'
_chemical_formula_moiety         'C36 H24 N6 Ni 2+, 2C4 H5 O5 -, 4H2 O'
_chemical_formula_sum            'C44 H42 N6 Ni O14'
_chemical_formula_weight         937.55
_chemical_name_systematic
;
Tris(phenanthroline-\k^2^N,N')nickel(II) bis(malate) tetrahydrate
;
_space_group_IT_number           54
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2ac'
_symmetry_space_group_name_H-M   'P c c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.7761(9)
_cell_length_b                   14.4074(5)
_cell_length_c                   14.8877(6)
_cell_measurement_reflns_used    1732
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      2.2
_cell_volume                     4241.8(3)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Bruker SMART CCD 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  0.061
_diffrn_reflns_av_sigmaI/netI    0.069
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18394
_diffrn_reflns_theta_full        28.1
_diffrn_reflns_theta_max         28.1
_diffrn_reflns_theta_min         2.1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_description       prism
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         5194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.883
_refine_ls_R_factor_all          0.101
_refine_ls_R_factor_gt           0.046
_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^)+(0.078P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.121
_refine_ls_wR_factor_ref         0.141
_reflns_number_gt                2617
_reflns_number_total             5194
_reflns_threshold_expression     I>2\(I)
_cod_data_source_file            xu2121.cif
_cod_data_source_block           I
_cod_database_code               2210835
_cod_database_fobs_code          2210835