1,10-Phenanthrolin-1-ium hydrogen <small>D</small>,<small>L</small>-tartrate dihydrate
Cheng, Sit Foon; Ng, Seik Weng; Acta Crystallographica Section E 67 (2011) o1306–; doi:10.1107/S1600536811015972

data_2230247
_publ_section_title
;
 1,10-Phenanthrolin-1-ium hydrogen
 <small>D</small>,<small>L</small>-tartrate dihydrate
;
_journal_coeditor_code           BT5536
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1306
_journal_paper_doi               10.1107/S1600536811015972
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C12 H9 N2 +, C4 H5 O6 -, 2H2 O'
_chemical_formula_moiety         'C12 H9 N2 +, C4 H5 O6 -, 2(H2 O)'
_chemical_formula_sum            'C16 H18 N2 O8'
_chemical_formula_weight         366.32
_chemical_name_systematic
;
1,10-Phenanthrolin-1-ium hydrogen D,L-tartrate dihydrate
;
_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           SHELXL-97
_cell_angle_alpha                98.0810(10)
_cell_angle_beta                 100.3500(10)
_cell_angle_gamma                103.9030(10)
_cell_formula_units_Z            2
_cell_length_a                   7.0933(7)
_cell_length_b                   10.5849(11)
_cell_length_c                   11.4694(11)
_cell_measurement_reflns_used    2722
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.46
_cell_volume                     806.95(14)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7610
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         3635
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1012P)^2^+0.1854P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1482
_refine_ls_wR_factor_ref         0.1598
_reflns_number_gt                2880
_reflns_number_total             3635
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5536.cif
_cod_data_source_block           I
_cod_database_code               2230247
_cod_database_fobs_code          2230247