<i>rac-cis</i>-Cyclohexane-1,2-dicarboxylic acid–isoquinoline (1/1)
Smith, Graham; Wermuth, Urs D.; Acta Crystallographica Section E 67 (2011) o2261–; doi:10.1107/S1600536811030613

data_2231645
_publ_section_title
;
 <i>rac-cis</i>-Cyclohexane-1,2-dicarboxylic acid--isoquinoline (1/1)
;
_journal_coeditor_code           NK2108
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2261
_journal_paper_doi               10.1107/S1600536811030613
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C9 H7 N, C8 H12 O4'
_chemical_formula_moiety         'C9 H7 N, C8 H12 O4'
_chemical_formula_sum            'C17 H19 N O4'
_chemical_formula_weight         301.33
_chemical_melting_point_gt       439
_chemical_melting_point_lt       441
_chemical_name_systematic
;
<i>rac-cis</i>-Cyclohexane-1,2-dicarboxylic acid--isoquinoline (1/1)
;
_space_group_IT_number           2
_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           SHELXL97
_cell_angle_alpha                64.082(5)
_cell_angle_beta                 77.793(4)
_cell_angle_gamma                82.756(4)
_cell_formula_units_Z            2
_cell_length_a                   6.2459(3)
_cell_length_b                   11.4238(6)
_cell_length_c                   11.9970(6)
_cell_measurement_reflns_used    4474
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.68
_cell_measurement_theta_min      3.29
_cell_volume                     751.95(7)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2010'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008) within WinGX (Farrugia, 1999)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 16.077
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-S CCD-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9094
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.29
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2010)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2952
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0383
_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^)+(0.0354P)^2^+0.200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0899
_reflns_number_gt                2463
_reflns_number_total             2952
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nk2108.cif
_cod_data_source_block           I
_cod_database_code               2231645
_cod_database_fobs_code          2231645