Synthesis of polymeric and macrocyclic Lewis acids: influence of backbone on degree of aggregation.
Day, Joanna K.; Bresner, Chrisopher; Fallis, Ian A.; Ooi, Li-Ling; Watkin, David J.; Coles, Simon J.; Male, Louise; Hursthouse, Michael B.; Aldridge, Simon; Dalton transactions (Cambridge, England : 2003)  (2007) 3486–3488; doi:10.1039/b709042k

data_7006114
_publ_section_title
;
 Synthesis of polymeric and macrocyclic Lewis acids: influence of
 backbone on degree of aggregation.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3486
_journal_page_last               3488
_journal_paper_doi               10.1039/b709042k
_journal_year                    2007
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C30 H32 B4 Fe2 O8'
_chemical_formula_sum            'C30 H32 B4 Fe2 O8'
_chemical_formula_weight         675.52
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 114.899(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.9633(6)
_cell_length_b                   9.9176(5)
_cell_length_c                   13.4452(6)
_cell_measurement_reflns_used    1684
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     1446.96(13)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19546
_diffrn_reflns_theta_full        25.263
_diffrn_reflns_theta_max         27.460
_diffrn_reflns_theta_min         5.131
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.055
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.73
_refine_ls_abs_structure_details 'Flack (1983), 785 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9908
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         4043
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.008856
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.00P)^2^ + 1.48P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0939
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0939
_reflns_Friedel_coverage         0.22
_reflns_limit_h_max              13
_reflns_limit_h_min              -15
_reflns_limit_k_max              9
_reflns_limit_k_min              -12
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                3623
_reflns_number_total             4291
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.49
_oxford_diffrn_Wilson_scale      10.12
_oxford_refine_ls_r_factor_ref   0.0474
_oxford_refine_ls_scale          0.3263(3)
_oxford_reflns_number_all        4043
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            b709042k.txt
_cod_data_source_block           1
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 1 21 1 '
_cod_database_code               7006114