Boric Acid Co-crystals in Guar Gelation
Perrin, Andrea; Goodwin, Melissa J.; Musa, Osama; Yufit, Dimitrii S.; Steed, Jonathan W.; CrystEngComm  (2017) –; doi:10.1039/C7CE01858D

data_7229589
_publ_section_title
;
 Boric Acid Co-crystals in Guar Gelation
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01858D
_journal_year                    2017
_chemical_formula_moiety         'C6 H7 B O3, 2(C6 H11 N O)'
_chemical_formula_sum            'C18 H29 B N2 O5'
_chemical_formula_weight         364.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2014-11-22
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_audit_update_record
;
2017-08-11 deposited with the CCDC.
2017-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.522(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.4207(3)
_cell_length_b                   26.1612(11)
_cell_length_c                   11.4892(4)
_cell_measurement_reflns_used    2327
_cell_measurement_temperature    120
_cell_measurement_theta_max      32.6172
_cell_measurement_theta_min      1.7722
_cell_volume                     1926.23(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 16.1511
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -30.00   -3.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.1867  -77.0000   90.0000 27

  2 omega  -84.00   -9.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.1867  126.0000 -150.0000 75

  3 omega  -98.00  -50.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.1867  148.0000   15.0000 48

  4 omega  -94.00  -36.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.1867 -178.0000   90.0000 58

  5 omega    4.00   95.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8117   77.0000    0.0000 91

  6 omega  -40.00   -2.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8117  -57.0000  -30.0000 38

  7 omega  -46.00   71.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8117  -19.0000   30.0000 117

  8 omega  -95.00   -5.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.1867  -57.0000 -180.0000 90

  9 omega  -52.00  -27.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.1867   38.0000 -120.0000 25

 10 omega  -99.00   -1.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.1867  -38.0000   60.0000 98

 11 omega   35.00  103.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8117  178.0000  120.0000 68

 12 omega   -3.00   97.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8117   77.0000  -60.0000 100
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0165159000
_diffrn_orient_matrix_UB_12      -0.0266707000
_diffrn_orient_matrix_UB_13      0.0066437000
_diffrn_orient_matrix_UB_21      0.0553666000
_diffrn_orient_matrix_UB_22      0.0043601000
_diffrn_orient_matrix_UB_23      0.0544278000
_diffrn_orient_matrix_UB_31      -0.0944387000
_diffrn_orient_matrix_UB_32      -0.0021115000
_diffrn_orient_matrix_UB_33      0.0286144000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1271
_diffrn_reflns_av_unetI/netI     0.0913
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            28141
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.939
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.988
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.3181
_exptl_crystal_size_mid          0.1605
_exptl_crystal_size_min          0.1042
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3771
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.906
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1473
_refine_ls_wR_factor_ref         0.1791
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2422
_reflns_number_total             3771
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01858d2.cif
_cod_data_source_block           22xC6_ap71_3
_cod_original_cell_volume        1926.22(14)
_cod_database_code               7229589
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         C22H33BN2O5
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C9(H9A,H9B), C10(H10A,H10B), C8(H8A,H8B), C12(H12A,H12B),
 C4(H4A,H4B), C3(H3A,H3B), C2(H2A,H2B), C5(H5A,H5B), C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C18(H18), C15(H15), C14(H14)
;
_olex2_submission_special_instructions 'No special instructions were received'