A cadmium(II) coordination polymer with a fivefold interpenetrating diamondoid three-dimensional framework: synthesis, crystal structure, luminescence and photocatalytic properties
Chen, Hui-Ru; Acta Crystallographica Section C 77 (2021) 734–739; doi:10.1107/S2053229621010639

data_2022578
_publ_section_title
;
 A cadmium(II) coordination polymer with a fivefold interpenetrating
 diamondoid three-dimensional framework: synthesis, crystal structure,
 luminescence and photocatalytic properties
;
_journal_coeditor_code           QF3049
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              734
_journal_page_last               739
_journal_paper_doi               10.1107/S2053229621010639
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Cd (C9 H6 O4) (C20 H18 N4)]'
_chemical_formula_moiety         'C29 H24 Cd N4 O4'
_chemical_formula_sum            'C29 H24 Cd N4 O4'
_chemical_formula_weight         604.93
_chemical_name_systematic
Poly[[\m~2~-4,4'-bis(2-methylimidazol-1-yl)-[1,1'-biphenyl]](\m~2~-5-methylisophthalato)cadmium(II)]
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.438(3)
_cell_length_b                   8.555(2)
_cell_length_c                   21.315(4)
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.10
_cell_measurement_theta_min      2.75
_cell_volume                     2632.8(10)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36701
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.768
_exptl_absorpt_coefficient_mu    0.872
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.389
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1752 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.012(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         4952
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0280P)^2^+0.9061P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0601
_reflns_number_gt                4412
_reflns_number_total             4952
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qf3049sup1.cif
_cod_data_source_block           I
_cod_database_code               2022578
_shelx_estimated_absorpt_t_min   0.838
_shelx_estimated_absorpt_t_max   0.866
_shelx_hkl_checksum              56472
_shelx_res_checksum              23666
_shelxl_version_number           2.014
_cod_database_fobs_code 2022578