A three-dimensional supramolecular framework based on the interlinkage of an interpenetrating diamondoid coordination network
Hou, Yi-Xuan; Liu, Dong; Acta Crystallographica Section C 73 (2017) 869–873; doi:10.1107/S2053229617013560

data_2020936
_publ_section_title
;
 A three-dimensional supramolecular framework based on the interlinkage of
 an interpenetrating diamondoid coordination network
;
_journal_coeditor_code           YP3147
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              869
_journal_page_last               873
_journal_paper_doi               10.1107/S2053229617013560
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Cd2 (C6 H8 O4)2 (C14 H12 N2)2 (H2 O)2]'
_chemical_formula_moiety         'C20 H22 Cd N2 O5'
_chemical_formula_sum            'C20 H22 Cd N2 O5'
_chemical_formula_weight         482.81
_chemical_name_systematic
Poly[\m-adipato-\k^2^<i>O</i>^1^:<i>O</i>^4^-\m-adipato-\k^4^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^4^,<i>O</i>^4'^-diaquabis[\m-1,4-bis(pyridin-4-yl)-1,3-butadiene-\k^2^<i>N</i>:<i>N</i>']dicadmium]
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                83.47(3)
_cell_angle_beta                 82.91(3)
_cell_angle_gamma                84.71(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7119(17)
_cell_length_b                   10.318(2)
_cell_length_c                   10.961(2)
_cell_measurement_reflns_used    17848
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.880
_cell_volume                     968.3(3)
_computing_cell_refinement
;
SMART (Bruker, 2001)
;
_computing_data_collection
;
SMART (Bruker, 2001)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2009)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2010)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
'Bruker D8 goniometer with an APEX CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17848
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.527
_diffrn_reflns_theta_min         2.880
_exptl_absorpt_coefficient_mu    1.162
_exptl_absorpt_correction_T_max  0.782
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_refine_diff_density_max         1.593
_refine_diff_density_min         -0.532
_refine_ls_extinction_coef       0.061(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4429
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0283P)^2^+1.5803P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0757
_reflns_number_gt                4226
_reflns_number_total             4429
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yp3147sup1.cif
_cod_data_source_block           I
_cod_database_code               2020936
_shelx_estimated_absorpt_t_min   0.744
_shelx_estimated_absorpt_t_max   0.784
_shelx_hkl_checksum              82919
_shelx_res_checksum              55268
_cod_database_fobs_code 2020936