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_7210937
_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 H60 Cd2 N2 O17'
_chemical_formula_weight         1426.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                   18.4701(16)
_cell_length_b                   44.767(5)
_cell_length_c                   7.2462(8)
_cell_measurement_temperature    293(2)
_cell_volume                     5991.5(11)
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.1823
_diffrn_reflns_av_sigmaI/netI    0.2256
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            18511
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_T_max  0.9259
_exptl_absorpt_correction_T_min  0.8593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.027
_refine_diff_density_min         -2.366
_refine_diff_density_rms         0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         5853
_refine_ls_number_restraints     240
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1873
_refine_ls_R_factor_gt           0.1115
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2230
_refine_ls_wR_factor_ref         0.2737
_reflns_number_gt                3357
_reflns_number_total             5853
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41000e.txt
_cod_data_source_block           compound2
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7210937