<i>trans</i>-Diaquabis(quinoline-2-carboxylato)nickel(II) dimethylformamide disolvate
Zhang, Xiao; Yang, Qing-Feng; Yi, Zhi-Hui; Xu, Ji-Qing; Acta Crystallographica Section E 63 (2007) m1034–m1036; doi:10.1107/S1600536807010987

data_2212766
_publ_section_title
;
 <i>trans</i>-Diaquabis(quinoline-2-carboxylato)nickel(II)
 dimethylformamide disolvate
;
_journal_coeditor_code           BG3031
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1034
_journal_page_last               m1036
_journal_paper_doi               10.1107/S1600536807010987
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (C20 H12 N2 O4) (H2 O1)2], 2(C3 H7 N O)'
_chemical_formula_moiety         'C20 H16 N2 Ni O6, 2(C3 H7 N O)'
_chemical_formula_sum            'C26 H30 N4 Ni O8'
_chemical_formula_weight         585.25
_chemical_name_systematic
;trans-Diaquabis(quinoline-2-carboxylato)nickel(II) dimethylformamide
 disolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 97.38(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.447(2)
_cell_length_b                   9.3143(19)
_cell_length_c                   12.780(3)
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.14
_cell_volume                     1351.3(5)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        RAPID-AUTO
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_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  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12666
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  0.9055
_exptl_absorpt_correction_T_min  0.6975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.375
_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_constraints    0
_refine_ls_number_parameters     188
_refine_ls_number_reflns         3082
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0434
_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^)+(0.0640P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1141
_reflns_number_gt                2352
_reflns_number_total             3082
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg3031.cif
_cod_data_source_block           I
_cod_original_cell_volume        1351.4(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2212766
_cod_database_fobs_code          2212766