The crystal structure and photocatalytic properties of a three-dimensional cadmium(II) metal‒organic framework: poly[bis(μ~3~-benzene-1,2-dicarboxylato)[μ~2~-1,4-bis(pyridin-3-ylmethoxy)benzene]dicadmium(II)]
Yu, Cai-Xia; Gao, Yan-Ping; Cui, Xiao-Qing; Guo, Meng-Jiao; Liu, Lei-Lei; Acta Crystallographica Section C 72 (2016) 174–178; doi:10.1107/S2053229616001522

data_2020413
_publ_section_title
;
 The crystal structure and photocatalytic properties of a
 three-dimensional cadmium(II) metal--organic framework:
 poly[bis(\m~3~-benzene-1,2-dicarboxylato)[\m~2~-1,4-bis(pyridin-3-ylmethoxy)benzene]dicadmium(II)]
;
_journal_coeditor_code           QS3053
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              174
_journal_page_last               178
_journal_paper_doi               10.1107/S2053229616001522
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Cd2 (C8 H4 O4)2 (C18 H16 N2 O2)]'
_chemical_formula_moiety         'C17 H12 Cd N O5'
_chemical_formula_sum            'C17 H12 Cd N O5'
_chemical_formula_weight         422.68
_chemical_name_systematic
Poly[bis(\m~3~-benzene-1,2-dicarboxylato)[\m~2~-1,4-bis(pyridin-3-ylmethoxy)benzene]dicadmium(II)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 96.25(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.490(4)
_cell_length_b                   9.985(2)
_cell_length_c                   15.540(3)
_cell_measurement_reflns_used    8901
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.59
_cell_volume                     3006.2(11)
_computing_cell_refinement
;
SAINT (Bruker, 2003)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2003)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10582
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_min         2.102
_exptl_absorpt_coefficient_mu    1.481
_exptl_absorpt_correction_T_max  0.641
_exptl_absorpt_correction_T_min  0.559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2003)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.504
_refine_ls_extinction_coef       0.00155(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0188
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0244P)^2^+2.9124P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0485
_refine_ls_wR_factor_ref         0.0499
_reflns_number_gt                2575
_reflns_number_total             2726
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qs3053sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2020413.cif.'
_cod_original_cell_volume        3006.4(11)
_cod_database_code               2020413
_cod_database_fobs_code          2020413
_shelx_estimated_absorpt_t_min   0.589
_shelx_estimated_absorpt_t_max   0.665
_shelx_hkl_checksum              47602
_shelx_res_checksum              53747
_shelxl_version_number           20.13