Synthesis of sulfonamide conjugates of Cu(ii), Ga(iii), In(iii), Re(v) and Zn(ii) complexes: carbonic anhydrase inhibition studies and cellular imaging investigations.
Dilworth, Jonathan R.; Pascu, Sofia I.; Waghorn, Philip A.; Vullo, Daniela; Bayly, Simon R.; Christlieb, Martin; Sun, Xin; Supuran, Claudiu T.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 4859–4873; doi:10.1039/c4dt03206c

data_7034170
_publ_section_title
;
 Synthesis of sulfonamide conjugates of Cu(ii), Ga(iii), In(iii), Re(v)
 and Zn(ii) complexes: carbonic anhydrase inhibition studies and cellular
 imaging investigations.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4859
_journal_page_last               4873
_journal_paper_doi               10.1039/c4dt03206c
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C53 H35 N6 O14 S4'
_chemical_formula_sum            'C53 H35 N6 O14 S4'
_chemical_formula_weight         1108.16
_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
_audit_creation_date             10-03-25
_audit_creation_method           CRYSTALS_ver_12.80
_audit_update_record
;
2014-12-15 deposited with the CCDC.
2015-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.146(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   43.396(15)
_cell_length_b                   8.396(3)
_cell_length_c                   39.773(14)
_cell_measurement_reflns_used    6835
_cell_measurement_temperature    150
_cell_measurement_theta_max      22
_cell_measurement_theta_min      1
_cell_volume                     13223(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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    Sir2000
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART APEX2 CCD'
_diffrn_measurement_method       'fine-slice \w scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.69440
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6829
_diffrn_reflns_theta_full        19.727
_diffrn_reflns_theta_max         20.337
_diffrn_reflns_theta_min         1.005
_diffrn_standards_decay_%        5
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.202
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;

  Correction applied by SADABS - note that the transmission factors are
  not real since they include corrections for beam decay and possibly
  crystal decay (the two cannot be distinguished).
  The numbers listed in the CIF are those calculated by CRYSTALS.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_description       needle
_exptl_crystal_F_000             4584
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;  
There is a large number of disordered water molecules in the asymmetric unit and possibly one THF molecule (disordered over more than two sites). 
Therefore, treatment of rezidual electron density using the SQUEEZE
procedure (P. v.d. Sluis & A. L. Spek, Acta Crystallogr. 1990, A46, 194.),
implemented in PLATON (PLATON, A Multipurpose Crystallographic Tool,
Utrecht University, Utrecht, The Netherlands, A. L. Spek, 1998.) was used.
;
_refine_diff_density_max         1.09
_refine_diff_density_min         -0.71
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1404
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         2620
_refine_ls_number_restraints     203
_refine_ls_R_factor_all          0.2103
_refine_ls_R_factor_gt           0.1333
_refine_ls_shift/su_max          0.017917
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 2.50 1.82 1.97 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1490
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1244
_reflns_limit_h_max              39
_reflns_limit_h_min              -42
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              39
_reflns_limit_l_min              0
_reflns_number_gt                2620
_reflns_number_total             6829
_reflns_threshold_expression     I>3.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.0508(3)
_cod_data_source_file            c4dt03206c2.cif
_cod_data_source_block           ox117_squeeze_NH_CCDC1028969
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 7034170.cif.
;
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_database_code               7034170