4,5-Dicarboxynaphthalene-1,8-dicarboxylic anhydride–1,10-phenanthroline (1/1)
Wu, Xiang-Yang; Xu, Xiang-Jun; Wang, Xiang-Cheng; Acta Crystallographica Section E 67 (2011) o474–; doi:10.1107/S1600536811002492

data_2229145
_publ_section_title
;
 4,5-Dicarboxynaphthalene-1,8-dicarboxylic
 anhydride--1,10-phenanthroline (1/1)
;
_journal_coeditor_code           LX2183
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o474
_journal_paper_doi               10.1107/S1600536811002492
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C12 H8 N2, C14 H6 O7'
_chemical_formula_moiety         'C12 H8 N2, C14 H6 O7'
_chemical_formula_sum            'C26 H14 N2 O7'
_chemical_formula_weight         466.39
_chemical_name_systematic
;
4,5-Dicarboxynaphthalene-1,8-dicarboxylic anhydride--1,10-phenanthroline (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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.267(6)
_cell_angle_beta                 92.278(5)
_cell_angle_gamma                101.256(5)
_cell_formula_units_Z            2
_cell_length_a                   9.0189(5)
_cell_length_b                   10.1588(7)
_cell_length_c                   11.2140(8)
_cell_measurement_reflns_used    3294
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.9554
_cell_measurement_theta_min      4.0818
_cell_volume                     972.42(12)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and  <i>DIAMOND</i> (Brandenburg, 1998)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6756
_diffrn_reflns_theta_full        67.07
_diffrn_reflns_theta_max         67.07
_diffrn_reflns_theta_min         4.09
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.991
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.414
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         3416
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0558
_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^)+(0.1188P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1505
_refine_ls_wR_factor_ref         0.1592
_reflns_number_gt                2679
_reflns_number_total             3416
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lx2183.cif
_cod_data_source_block           I
_cod_original_cell_volume        972.42(11)
_cod_database_code               2229145
_cod_database_fobs_code          2229145