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_7019666
_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            'C54 H71 Cl4 Mn2 N13 O19'
_chemical_formula_weight         1457.92
_chemical_name_systematic
;
?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.512(3)
_cell_length_b                   21.394(3)
_cell_length_c                   13.4375(15)
_cell_measurement_reflns_used    3830
_cell_measurement_temperature    91(2)
_cell_measurement_theta_max      21.36
_cell_measurement_theta_min      2.575
_cell_volume                     6759.3(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      91(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.1470
_diffrn_reflns_av_sigmaI/netI    0.0972
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            65095
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         21.36
_diffrn_reflns_theta_min         2.575
_exptl_absorpt_coefficient_mu    0.609
_exptl_absorpt_correction_T_max  0.9416
_exptl_absorpt_correction_T_min  0.8384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.026
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       0.0026(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         6804
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.1746
_refine_ls_R_factor_gt           0.0966
_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^)+(0.0566P)^2^+49.7631P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2135
_refine_ls_wR_factor_ref         0.2464
_reflns_number_gt                3782
_reflns_number_total             6804
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12449a.txt
_cod_data_source_block           wag164r
_cod_original_cell_volume        6759.1(13)
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7019666