Solvent control: dinuclear versus tetranuclear complexes of a bis-tetradentate pyrimidine-based ligand.
Gobeze, Worku A.; Milway, Victoria A.; Moubaraki, Boujemaa; Murray, Keith S.; Brooker, Sally; Dalton transactions (Cambridge, England : 2003) 41 (2012) 9708–9721; doi:10.1039/c2dt12449a

data_7019669
_publ_section_title
;
 Solvent control: dinuclear versus tetranuclear complexes of a
 bis-tetradentate pyrimidine-based ligand.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9708
_journal_page_last               9721
_journal_paper_doi               10.1039/c2dt12449a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C84 H100 B4 F20 N16 Ni4 O4'
_chemical_formula_weight         2055.88
_chemical_name_systematic
;
?
;
_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                68.536(2)
_cell_angle_beta                 71.171(2)
_cell_angle_gamma                70.824(2)
_cell_formula_units_Z            1
_cell_length_a                   11.7366(8)
_cell_length_b                   14.6440(8)
_cell_length_c                   15.0144(8)
_cell_measurement_reflns_used    7600
_cell_measurement_temperature    92(2)
_cell_measurement_theta_max      26.47
_cell_measurement_theta_min      2.67
_cell_volume                     2207.3(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      92(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41031
_diffrn_reflns_theta_full        26.51
_diffrn_reflns_theta_max         26.51
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    0.943
_exptl_absorpt_correction_T_max  0.8953
_exptl_absorpt_correction_T_min  0.7524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE (Bruker AXS Inc.)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         9099
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0282P)^2^+1.3926P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0699
_reflns_number_gt                8184
_reflns_number_total             9099
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12449a.txt
_cod_data_source_block           wag284
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7019669