Experimental evidence for 'carbon bonding' in the solid state from charge density analysis
Sajesh P. Thomas; Mysore S. Pavan; T. N. Guru Row; Chem.Commun. 50 (2013) 49–; doi:10.1039/c3cc47226d

data_7110161
_publ_section_title
;
 Experimental evidence for 'carbon bonding' in the solid state from charge
 density analysis
;
_journal_name_full               Chem.Commun.
_journal_page_first              49
_journal_paper_doi               10.1039/c3cc47226d
_journal_volume                  50
_journal_year                    2013
_chemical_formula_moiety         'C7 H5 O3, C2 H8 N'
_chemical_formula_sum            'C9 H13 N O3'
_chemical_formula_weight         183.20
_chemical_name_common            'Dimethylamine 4-hydroxybenzoate'
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '20-Sep-09 T00:56:33-00:00'
_audit_creation_method           'XD routine XDCIF'
_audit_update_record
;
2013-09-20 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.2123(2)
_cell_length_b                   9.9415(2)
_cell_length_c                   19.0947(4)
_cell_measurement_reflns_used    19533
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      44.0890
_cell_measurement_theta_min      3.5390
_cell_volume                     1938.60(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_computing_structure_solution    'SHELXS-2012 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.0419
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
  1 omega -100.00  -23.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.2757  -57.0000   30.0000 77

  2 omega   14.00   49.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       33.2757   57.0000 -180.0000 35

  3 omega   16.00   43.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       33.2757  -57.0000 -120.0000 27

  4 omega   61.00  135.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180   61.0000   30.0000 74

  5 omega   37.00   63.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180  -30.0000   83.0000 26

  6 omega   42.00  103.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180  -77.0000 -120.0000 61

  7 omega   67.00  142.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180   77.0000  -30.0000 75

  8 omega   10.00   36.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180  -45.0000 -180.0000 26

  9 omega -106.00   -7.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.2757  -37.0000 -120.0000 99

 10 omega -102.00  -12.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.2757  -57.0000  150.0000 90

 11 omega    5.00   95.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180  -61.0000   30.0000 90

 12 omega   51.00  141.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180   61.0000   90.0000 90

 13 omega   44.00  146.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180   30.0000  -60.0000 102

 14 omega   50.00  144.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180   45.0000 -180.0000 94

 15 omega  -63.00   37.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.2757   77.0000 -150.0000 100

 16 omega    3.00  103.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -       33.2757   77.0000    0.0000 100

 17 omega  -94.00    6.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000   77.0000 -120.0000 100

 18 omega    2.00   77.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180  -45.0000  -60.0000 75

 19 omega   43.00  143.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180   77.0000  -30.0000 100

 20 omega   43.00  143.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180   77.0000 -150.0000 100

 21 omega -103.00   -3.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.2757  -77.0000   90.0000 100

 22 omega  -55.00   36.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.2757   57.0000   30.0000 91

 23 omega   43.00  143.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180   77.0000   30.0000 100

 24 omega   43.00  118.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180   77.0000  -90.0000 75

;
_diffrn_measurement_device_type  'Xcalibur, Eos, Nova'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0262278000
_diffrn_orient_matrix_UB_12      0.0277681000
_diffrn_orient_matrix_UB_13      -0.0312230000
_diffrn_orient_matrix_UB_21      -0.0077544000
_diffrn_orient_matrix_UB_22      0.0656449000
_diffrn_orient_matrix_UB_23      0.0139539000
_diffrn_orient_matrix_UB_31      0.0638383000
_diffrn_orient_matrix_UB_32      -0.0033894000
_diffrn_orient_matrix_UB_33      0.0144957000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Mova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1051
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            154677
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         45.29
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  1.346
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.4025
_exptl_crystal_size_mid          0.2010
_exptl_crystal_size_min          0.1003
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         5535
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.063
_refine_ls_R_factor_gt           0.03
_refine_ls_shift/su_max          0.0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
        calc w2 = 1/[s^2^(Fo^2^)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.055
_reflns_number_gt                5535
_reflns_number_total             8120
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c3cc47226d.txt
_cod_data_source_block           face
_cod_database_code               7110161