<i>trans</i>-Diaquabis{2-[3-(dimethylamino)prop-2-enoyl]pyridine}nickel(II) bis(tetrafluoroborate) dimethylformamide tetrasolvate
Ze-Qun Yan; Acta Crystallographica Section E 60 (2004) m1957–m1958; doi:10.1107/S1600536804029952

data_2204600
_publ_section_title
;
 <i>trans</i>-Diaquabis{2-[3-(dimethylamino)prop-2-enoyl]pyridine}nickel(II)
 bis(tetrafluoroborate) dimethylformamide tetrasolvate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1957
_journal_page_last               m1958
_journal_paper_doi               10.1107/S1600536804029952
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac
'[Ni (C10 H12 N2 O)2 (H2 O)2] (B F4)2, 4C3 H7 N O'
_chemical_formula_moiety         'C20 H28 N4 Ni O4 2+, 2B1 F4 -, 4C3 H7 N O'
_chemical_formula_sum            'C32 H56 B2 F8 N8 Ni O8'
_chemical_formula_weight         913.18
_chemical_name_systematic
;
trans-Diaquabis[2-[3-(dimethylamino)prop-2-enoyl]pyridine]nickel(II)
bis(tetrafluoroborate) 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           SHELXL-97
_cell_angle_alpha                107.744(5)
_cell_angle_beta                 93.331(5)
_cell_angle_gamma                118.732(5)
_cell_formula_units_Z            1
_cell_length_a                   10.036(3)
_cell_length_b                   10.384(3)
_cell_length_c                   13.384(3)
_cell_measurement_reflns_used    652
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.98
_cell_measurement_theta_min      3.22
_cell_volume                     1129.4(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.992
_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  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5657
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.39
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             478
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.838
_refine_diff_density_min         -0.540
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         3835
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.1322
_refine_ls_R_factor_gt           0.0742
_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^)+(0.1115P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1684
_refine_ls_wR_factor_ref         0.2005
_reflns_number_gt                2265
_reflns_number_total             3835
_reflns_threshold_expression     I>2s/(I)
_cod_data_source_file            ac6127.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               2204600
_cod_database_fobs_code          2204600