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_7019667
_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            'C82.4 H93.6 B4 Co4 F20 N16 O2.4'
_chemical_formula_weight         2005.49
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 102.529(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.8889(13)
_cell_length_b                   22.663(2)
_cell_length_c                   26.145(2)
_cell_measurement_reflns_used    9336
_cell_measurement_temperature    91(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.40
_cell_volume                     8611.9(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      91(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            95755
_diffrn_reflns_theta_full        26.48
_diffrn_reflns_theta_max         26.48
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.859
_exptl_absorpt_correction_T_max  0.9190
_exptl_absorpt_correction_T_min  0.7251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE (Bruker AXS Inc.)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4109
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         8840
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0458P)^2^+14.8939P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.0994
_reflns_number_gt                8070
_reflns_number_total             8840
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12449a.txt
_cod_data_source_block           wag271
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        8612.0(14)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C82.40 H93.60 B4 Co4 F20 N16 O2.40'
_cod_database_code               7019667