(Benzene-1,3-dicarboxylato-κ^2^<i>O</i>^1^,<i>O</i>^1'^)(1,12,15,26-tetraaza-5,8,19,22-tetraoxa-3,4:9,10:17,18:23,24-tetrabenzocyclooctacosane-κ^4^<i>N</i>^1^,<i>N</i>^12^,<i>N</i>^15^,<i>N</i>^26^)cadmium(II) benzene-1,3-dicarboxylic acid solvate
Jia, Zhi-Fang; Ma, Jian-Fang; Zhang, Lai-Ping; Acta Crystallographica Section E 64 (2008) m1427–m1428; doi:10.1107/S1600536808033138

data_2219896
_publ_section_title
;(Benzene-1,3-dicarboxylato-\k^2^<i>O</i>^1^,<i>O</i>^1'^)(1,12,15,26-tetraaza-5,8,19,22-tetraoxa-3,4:9,10:17,18:23,24-tetrabenzocyclooctacosane-\k^4^<i>N</i>^1^,<i>N</i>^12^,<i>N</i>^15^,<i>N</i>^26^)cadmium(II)
 benzene-1,3-dicarboxylic acid solvate
;
_journal_coeditor_code           HY2157
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1427
_journal_page_last               m1428
_journal_paper_doi               10.1107/S1600536808033138
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cd (C8 H4 O4) (C36 H44 N4 O4)] , C8 H6 O4'
_chemical_formula_moiety         'C44 H48 Cd N4 O8 , C8 H6 O4'
_chemical_formula_sum            'C52 H54 Cd N4 O12'
_chemical_formula_weight         1039.39
_chemical_name_systematic
;(Benzene-1,3-dicarboxylato-\k^2^<i>O</i>^1^,<i>O</i>^1'^)(1,12,15,26-tetraaza-
5,8,19,22-tetraoxa-3,4:9,10:17,18:23,24-tetrabenzocyclooctacosane-
\k^4^<i>N</i>^1^,<i>N</i>^12^,<i>N</i>^15^,<i>N</i>^26^)cadmium(II)
benzene-1,3-dicarboxylic
 acid solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.37(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.912(3)
_cell_length_b                   23.330(5)
_cell_length_c                   16.086(3)
_cell_measurement_reflns_used    10582
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     4714.4(18)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         '18 kW rotation anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1576
_diffrn_reflns_av_sigmaI/netI    0.1395
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            43452
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.709
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         10582
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1909
_refine_ls_R_factor_gt           0.0846
_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^)+(0.0557P)^2^+6.3548P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1485
_refine_ls_wR_factor_ref         0.1853
_reflns_number_gt                4951
_reflns_number_total             10582
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2157.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2219896
_cod_database_fobs_code          2219896