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_7210936
_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            'C70 H66 Co2 N2 O20'
_chemical_formula_weight         1373.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 112.94(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   24.117(5)
_cell_length_b                   7.1088(14)
_cell_length_c                   19.077(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3012.0(13)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.2059
_diffrn_reflns_av_sigmaI/netI    0.1552
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25038
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  0.8464
_exptl_absorpt_correction_T_min  0.7241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.738
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5905
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1658
_refine_ls_R_factor_gt           0.0847
_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^)+(0.0927P)^2^+1.5818P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1764
_refine_ls_wR_factor_ref         0.2243
_reflns_number_gt                3040
_reflns_number_total             5905
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41000e.txt
_cod_data_source_block           compound1
_cod_original_cell_volume        3012.1(10)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7210936