Crystal structure of 2,2′-diamino-[1,1′-biphenyl]-4,4′-dicarboxylic acid dihydrate, C14H16N2O6
Dikhtiarenko, Alla; Olivos Suarez, Alma I.; Pustovarenko, Alexey; García-Granda, Santiago; Gascon, Jorge; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 65–67; doi:10.1515/ncrs-2014-9143

data_8106786
_publ_section_title
;
 Crystal structure of
 2,2&#x2032;-diamino-[1,1&#x2032;-biphenyl]-4,4&#x2032;-dicarboxylic acid
 dihydrate, C14H16N2O6
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              65
_journal_page_last               67
_journal_paper_doi               10.1515/ncrs-2014-9143
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C14 H12 N2 O4, 2(H2 O)'
_chemical_formula_sum            'C14 H16 N2 O6'
_chemical_formula_weight         308.29
_chemical_name_systematic
; 
2,2'-diamino[1,1'-biphenyl]-4,4'-dicarboxylic acid dihydrate
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                111.535(2)
_cell_angle_beta                 92.068(2)
_cell_angle_gamma                102.644(2)
_cell_formula_units_Z            4
_cell_length_a                   10.0254(5)
_cell_length_b                   11.2726(6)
_cell_length_c                   13.4494(7)
_cell_measurement_reflns_used    73950
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.605
_cell_measurement_theta_min      2.494
_cell_volume                     1368.16(13)
_computing_cell_refinement       'CrysAlis^Pro^ [7]'
_computing_data_collection       'CrysAlis^Pro^ [7]'
_computing_data_reduction        'CrysAlis^Pro^ [7]'
_computing_molecular_graphics    'Diamond 3.2i [10]'
_computing_publication_material  'WinGX [11]; enCIFer [12]'
_computing_structure_refinement  'SHELXL-2013 [9]'
_computing_structure_solution    'SIR92 [8]'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.2673
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w scans'
_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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0596
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            73950
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.60
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_T_max  0.7371
_exptl_absorpt_correction_T_min  0.4119
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
XABS2 [6],
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tetrahedral
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         8404
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0470
_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^)+(0.0739P)^2^+0.3713P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1328
_reflns_number_gt                6147
_reflns_number_total             8404
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2014-9143_suppl.cif
_cod_data_source_block           DADC
_cod_original_cell_volume        1368.16(12)
_cod_original_formula_sum        'C14 H16 N2 O6 '
_cod_database_code               8106786
_shelx_hkl_checksum              61237