Crystal structure of tetra(2-aminopyrimidine)di-methanolato-dinickel (II) di(tetrafluoroborate), [Ni~2~(CH~3~O)~2~(C~4~H~5~N~3~)~4~][BF~4~] ~2~
Xu, S.-P.; Liu, C.-H.; Cao, P.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 403–404; doi:

data_8102030
_publ_section_title
;
Crystal structure of tetra(2-aminopyrimidine)di-methanolato-dinickel
(II) di(tetrafluoroborate), [Ni~2~(CH~3~O)~2~(C~4~H~5~N~3~)~4~][BF~4~]
~2~
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              403
_journal_page_last               404
_journal_volume                  221
_journal_year                    2006
_chemical_formula_moiety         '(C18H26N12Ni2O2), (B2F8)'
_chemical_formula_structural     '[Ni2(CH3O)2(C4H5N3)4][BF4]2'
_chemical_formula_sum            'C18 H26 B2 F8 N12 Ni2 O2'
_chemical_formula_weight         733.55
_chemical_name_systematic
; 
 tetra(2-aminopyrimidine)dimethanolato-dinickel(II) di(tetrafluoroborate)
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 132.360(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.341(6)
_cell_length_b                   14.796(2)
_cell_length_c                   12.051(4)
_cell_measurement_reflns_used    620
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.6
_cell_measurement_theta_min      6.8
_cell_volume                     2153.0(12)
_computing_cell_refinement       SMART'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2643
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.937
_exptl_absorpt_correction_T_max  0.768
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS [8]'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       squre
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.940
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         2556
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1213P)^2^+2.5083P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1808
_refine_ls_wR_factor_ref         0.2008
_reflns_number_gt                2018
_reflns_number_total             2556
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1848.cff
_cod_data_source_block           ni
_cod_original_cell_volume        2153.0(11)
_cod_original_sg_symbol_H-M      C12/m1
_cod_database_code               8102030