The chain structure of [Ni(C~4~H~2~O~4~)(C~12~H~8~N~2~)(H~2~O)]~<i>n~</i> with different types of fumarate bridging
Uhrinová, Anna; Kuchár, Juraj; Černák, Juraj; Acta Crystallographica Section E 68 (2012) m92–m93; doi:10.1107/S1600536811054614

data_2233661
_publ_section_title
;
 The chain structure of [Ni(C~4~H~2~O~4~)(C~12~H~8~N~2~)(H~2~O)]~<i>n~</i>
 with different types of fumarate bridging
;
_journal_coeditor_code           WM2574
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m92
_journal_page_last               m93
_journal_paper_doi               10.1107/S1600536811054614
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ni (C4 H2 O4) (C12 H8 N2) (H2 O)]'
_chemical_formula_moiety         'C16 H12 N2 Ni O5'
_chemical_formula_sum            'C16 H12 N2 Ni O5'
_chemical_formula_weight         370.99
_chemical_name_systematic
;<i>catena</i>-poly[[aqua(1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>')nickel(II)]-\m-fumarato-\k^2^<i>O</i>:<i>O</i>'-
[aqua(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')nickel(II)]-\m-fumarato-
\k^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>''']
;
_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                68.677(6)
_cell_angle_beta                 70.141(6)
_cell_angle_gamma                89.655(5)
_cell_formula_units_Z            2
_cell_length_a                   7.8998(4)
_cell_length_b                   9.8238(5)
_cell_length_c                   11.3815(8)
_cell_measurement_reflns_used    9394
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.416
_cell_measurement_theta_min      3.299
_cell_volume                     766.89(9)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Oxford Diffraction, 2009)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
<i>CrysAlis PRO</i> (Oxford Diffraction, 2009)
;
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.3438
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Sapphire2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0188
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12619
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         3.31
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.294
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[Clark & Reid (1995) in <i>CrysAlis PRO</i> (Oxford Diffraction,
2009)]
;
_exptl_crystal_colour            light-green
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.266
_exptl_crystal_size_min          0.124
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3173
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0216
_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^)+(0.0268P)^2^+0.3218P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0574
_reflns_number_gt                2972
_reflns_number_total             3173
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2574.cif
_cod_data_source_block           I
_cod_original_cell_volume        766.89(8)
_cod_database_code               2233661
_cod_database_fobs_code          2233661