Various crystal structures based on 4,4′-(diethynylanthracene-9,10-diyl) dibenzoic acid: from 0D dimer to 3D net framework
Yu, Fan; Zhang, Yu-Min; Guo, Yan-Hua; Li, Ai-Hua; Yu, Guo-Xian; Li, Bao; CrystEngComm 15 (2013) 8273–; doi:10.1039/c3ce41000e

data_7210938
_publ_section_title
;
 Various crystal structures based on
 4,4&#x2032;-(diethynylanthracene-9,10-diyl) dibenzoic acid: from 0D dimer
 to 3D net framework
;
_journal_issue                   41
_journal_name_full               CrystEngComm
_journal_page_first              8273
_journal_paper_doi               10.1039/c3ce41000e
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C54 H46 Eu N2 O12'
_chemical_formula_weight         1066.93
_chemical_name_systematic
; 
 ? 
;
_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                75.392(2)
_cell_angle_beta                 80.660(2)
_cell_angle_gamma                79.549(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9355(10)
_cell_length_b                   12.1661(13)
_cell_length_c                   23.473(3)
_cell_measurement_temperature    298(2)
_cell_volume                     2679.7(5)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT-Plus
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Brucker SMART APEX'
_diffrn_measurement_method       '\w scan'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1151
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10383
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    1.214
_exptl_absorpt_correction_T_max  0.8389
_exptl_absorpt_correction_T_min  0.7512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             894
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         10383
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.934
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0311P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1132
_reflns_number_gt                7839
_reflns_number_total             10383
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41000e.txt
_cod_data_source_block           compound3
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C54 H46 Eu O12 N2'
_cod_database_code               7210938