A novel one-dimensional copper(II) coordination polymer and a trinuclear nickel(II) complex with a one-dimensional hydrogen-bonded structure
Chen, Xiao-Hua; Chen, Shun-Yu; Xie, Chun-Ling; Wu, Qiong-Jie; Acta Crystallographica Section C 69 (2013) 1373–1377; doi:10.1107/S0108270113027984

data_2019210
_publ_section_title
;
 A novel one-dimensional copper(II) coordination polymer and a trinuclear
 nickel(II) complex with a one-dimensional hydrogen-bonded structure
;
_journal_coeditor_code           EG3136
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1373
_journal_page_last               1377
_journal_paper_doi               10.1107/S0108270113027984
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac
'[Ni3 (C15 H11 N2 O4)2 (C3 H4 N2)2 (H2 O)2] , 4C3 H7 N O'
_chemical_formula_moiety         'C36 H34 N8 Ni3 O10, 4C3 H7 N O'
_chemical_formula_sum            'C48 H62 N12 Ni3 O14'
_chemical_formula_weight         1207.23
_chemical_name_systematic
'Diaquabis(1<i>H</i>-imidazole)bis[\m-2-oxido-<i>N</i>'-(1-oxido-2-phenoxyethylidene)benzohydrazidato]trinickel(II) dimethylformamide tetrasolvate'
_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                80.87(2)
_cell_angle_beta                 64.41(2)
_cell_angle_gamma                74.069(16)
_cell_formula_units_Z            1
_cell_length_a                   10.978(5)
_cell_length_b                   11.653(5)
_cell_length_c                   12.276(8)
_cell_measurement_reflns_used    3982
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.09
_cell_volume                     1360.5(13)
_computing_cell_refinement
'TEXRAY (Molecular Structure Corporation, 1999)'
_computing_data_collection
'TEXRAY (Molecular Structure Corporation, 1999)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1999)'
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  'SHELXL97/2 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID imaging-plate'
_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  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0719
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13399
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.09
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.102
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(TEXRAY; Molecular Structure Corporation, 1999)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             630
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.433
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         6158
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0453
_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^)+(0.0476P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1105
_reflns_number_gt                3982
_reflns_number_total             6158
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            eg3136.cif
_cod_data_source_block           II
_cod_database_code               2019210