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_7110160
_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         'C11 H11 Cl N4 O2'
_chemical_formula_sum            'C11 H11 Cl N4 O2'
_chemical_formula_weight         266.69
_chemical_name_common            Fenobam
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_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 T00:22:33-00:00'
_audit_creation_method           'XD routine XDCIF'
_audit_update_record
;
2013-09-20 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 101.3210(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8504(2)
_cell_length_b                   7.69270(10)
_cell_length_c                   11.9619(2)
_cell_measurement_reflns_used    41168
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      47.4560
_cell_measurement_theta_min      3.0710
_cell_volume                     1159.48(3)
_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
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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_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 16.0839
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9879
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133 omega   23.00  122.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       52.0000   75.0000  -73.5512 99

134 omega   24.00  121.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       52.0000   73.0000  174.9087 97

135 omega   23.00  122.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       52.0000   75.0000    5.4354 99

136 omega   23.00  122.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       52.0000   76.0000  -12.1110 99
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Nova'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0027268000
_diffrn_orient_matrix_UB_12      -0.0920990000
_diffrn_orient_matrix_UB_13      0.0007167000
_diffrn_orient_matrix_UB_21      0.0488427000
_diffrn_orient_matrix_UB_22      0.0039825000
_diffrn_orient_matrix_UB_23      0.0396624000
_diffrn_orient_matrix_UB_31      -0.0278617000
_diffrn_orient_matrix_UB_32      -0.0020514000
_diffrn_orient_matrix_UB_33      0.0456321000
_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  0.0677
_diffrn_reflns_av_sigmaI/netI    0.0793
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            180449
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        52.0093
_diffrn_reflns_theta_max         52.1550
_diffrn_reflns_theta_min         3.1026
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.329
_exptl_absorpt_correction_T_max  1.799
_exptl_absorpt_correction_T_min  0.981
_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    1.528
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.3416
_exptl_crystal_size_mid          0.1745
_exptl_crystal_size_min          0.1151
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details
;
 Flack x determined using 4115 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.015(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         10048
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.033
_refine_ls_R_factor_gt           0.02
_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 w2 = 1/[s^2^(Fo^2^)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.044
_reflns_number_gt                10670
_reflns_number_total             12156
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c3cc47226d.txt
_cod_data_source_block           abs
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7110160