Synthesis, structure and luminescence properties of two new acylamide metal‒organic frameworks showing 4-connected CdSO~4~ and a threefold interpenetrating <b>dia</b> net
Luo, Feng; Zhang, Xiao-Jing; Wu, Xiao-Liu; Feng, Xue-Feng; Acta Crystallographica Section C 71 (2015) 636–642; doi:10.1107/S2053229615011699

data_2020004
_publ_section_title
;
 Synthesis, structure and luminescence properties of two new acylamide
 metal--organic frameworks showing 4-connected CdSO~4~ and a threefold
 interpenetrating <b>dia</b> net
;
_journal_coeditor_code           WQ3090
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              636
_journal_page_last               642
_journal_paper_doi               10.1107/S2053229615011699
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cd (C8 H4 O4) (C24 N4 H18 O2)] , 2H2 O'
_chemical_formula_moiety         'C32 H22 Cd N4 O6, 2(H2 O1)'
_chemical_formula_sum            'C32 H26 Cd N4 O8'
_chemical_formula_weight         706.97
_chemical_name_systematic
'Poly[[bis(\m~2~-benzene-1,4-dicarboxylato)[\m~2~-<i>N</i>^4^,<i>N</i>^4'^-bis(pyridin-3-yl)-[1,1'-biphenyl]-4,4'-dicarboxamide]dicadmium(II)] dihydrate]'
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 129.491(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.0043(10)
_cell_length_b                   7.9145(3)
_cell_length_c                   17.9803(6)
_cell_measurement_reflns_used    4439
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.75
_cell_volume                     2965.6(2)
_computing_cell_refinement
;
SMART (Bruker, 2002)
;
_computing_data_collection
;
SMART (Bruker, 2002)
;
_computing_data_reduction
;
SAINT (Bruker, 2002)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10800
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_T_max  0.8700
_exptl_absorpt_correction_T_min  0.8570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         3.210
_refine_diff_density_min         -1.006
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2613
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0566
_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^)+(0.1281P)^2^+11.8072P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1751
_refine_ls_wR_factor_ref         0.1809
_reflns_number_gt                2395
_reflns_number_total             2613
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wq3090sup1.cif
_cod_data_source_block           2
_cod_original_cell_volume        2965.62(19)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2020004
_cod_database_fobs_code          2020004