Bis(2,9-dimethyl-1,10-phenanthrolin-1-ium) hydrogen (<i>S</i>,<i>S</i>)-tartrate nonahydrate
Derikvand, Zohreh; Olmstead, Marilyn M.; Acta Crystallographica Section E 67 (2011) o87–o88; doi:10.1107/S160053681005110X

data_2228749
_publ_section_title
;
 Bis(2,9-dimethyl-1,10-phenanthrolin-1-ium) hydrogen
 (<i>S</i>,<i>S</i>)-tartrate nonahydrate
;
_journal_coeditor_code           HG2765
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o87
_journal_page_last               o88
_journal_paper_doi               10.1107/S160053681005110X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '2C14 H13 N2 +, 2C4 H5 O6 -, 9H2 O'
_chemical_formula_moiety         '2(C14 H13 N2 +), 2(C4 H5 O6 -), 9(H2 O)'
_chemical_formula_sum            'C36 H54 N4 O21'
_chemical_formula_weight         878.83
_chemical_melting_point          523
_chemical_name_common
2([neocuproineH+][hydrogen-D-tartrate-])nonahydrate
_chemical_name_systematic
;
Bis(2,9-dimethyl-1,10-phenanthrolin-1-ium) hydrogen
(<i>S</i>,<i>S</i>)-tartrate nonahydrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0927(5)
_cell_length_b                   23.3998(15)
_cell_length_c                   24.9335(16)
_cell_measurement_reflns_used    7481
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      3.0
_cell_volume                     4138.2(5)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII'
_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  0.0966
_diffrn_reflns_av_sigmaI/netI    0.0602
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            49446
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.457
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.252
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         7023
_refine_ls_number_restraints     111
_refine_ls_restrained_S_all      1.244
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0896
_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^)+(0.0387P)^2^+8.4022P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1685
_refine_ls_wR_factor_ref         0.1731
_reflns_number_gt                6177
_reflns_number_total             7023
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2765.cif
_cod_data_source_block           I
_cod_database_code               2228749
_cod_database_fobs_code          2228749