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_7236158
_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         'C25 H22 P, C17 H14 N O3 S, C H2 Cl2'
_chemical_formula_sum            'C43 H38 Cl2 N O3 P S'
_chemical_formula_weight         750.67
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 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                61.537(2)
_cell_angle_beta                 78.686(2)
_cell_angle_gamma                66.103(2)
_cell_formula_units_Z            1
_cell_length_a                   10.0089(4)
_cell_length_b                   10.4658(4)
_cell_length_c                   10.8995(4)
_cell_measurement_reflns_used    7222
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      34.93
_cell_measurement_theta_min      3.08
_cell_volume                     917.68(6)
_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 0.998
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'TRIUMPH curved graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14763
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         35.01
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.320
_exptl_absorpt_correction_T_max  0.9596
_exptl_absorpt_correction_T_min  0.8625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             392
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane/chloroform'
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details '4745 Friedel pairs (Flack, 1983) '
_refine_ls_abs_structure_Flack   0.03(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         12497
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0595P)^2^+0.1456P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1064
_reflns_number_gt                11156
_reflns_number_total             12497
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c5tb02038g2.cif
_cod_data_source_block           B
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' 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_Hall     'P 1 '
_cod_original_sg_symbol_H-M      'P 1   '
_cod_database_code               7236158