Tunable GUMBOS-based sensor array for label-free detection and discrimination of proteins
Galpothdeniya, Waduge Indika S.; Fronczek, Frank R.; Cong, Mingyan; Bhattarai, Nimisha; Siraj, Noureen; Warner, Isiah M.; Journal of Materials Chemistry B 4 (2016) 1414–; doi:10.1039/C5TB02038G

data_7236157
_publ_section_title
;
 Tunable GUMBOS-based sensor array for label-free detection and
 discrimination of proteins
;
_journal_issue                   8
_journal_name_full               'Journal of Materials Chemistry B'
_journal_page_first              1414
_journal_paper_doi               10.1039/C5TB02038G
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         'C24 H20 P, C17 H14 N O3 S, 0.7(H2 O)'
_chemical_formula_sum            'C41 H35.4 N O3.7 P S'
_chemical_formula_weight         664.33
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-10 deposited with the CCDC.
2016-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.786(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3436(10)
_cell_length_b                   13.8575(9)
_cell_length_c                   18.0804(12)
_cell_measurement_reflns_used    9289
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      68.37
_cell_measurement_theta_min      3.34
_cell_volume                     3313.3(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'QUAZAR multilayer optics'
_diffrn_radiation_source         'I\mS microfocus'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0674
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            42167
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         68.77
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    1.673
_exptl_absorpt_correction_T_max  0.8919
_exptl_absorpt_correction_T_min  0.5806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1396
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.07
_platon_squeeze_details
;
The 28 electrons per cell removed by SQUEEZE correspond to 2.8
disordered water molecules, or 0.7 per formula unit of the CIF.
The solvent is included in the formula, FW, density, etc., but 
is not in the model.
;
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         5810
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0493
_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^)+(0.0796P)^2^+2.5341P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1420
_refine_ls_wR_factor_ref         0.1445
_reflns_number_gt                5188
_reflns_number_total             5810
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c5tb02038g2.cif
_cod_data_source_block           C
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c  '
_cod_original_formula_sum        'C41 H35.40 N O3.70 P S'
_cod_database_code               7236157