Unique topological motifs in two Cd(ii)-coordination polymers: mutual-embedded 2D bilayers, 3D polythreaded structures, self-penetrated networks and 2D →2D interpenetrated homochiral bilayers
Xu, Guo-Wang; Wu, Ya-Pan; Wang, Hai-Bing; Wang, Ye-Nan; Li, Dong-Sheng; Liu, Yun-Ling; CrystEngComm 17 (2015) 9055–; doi:10.1039/C5CE01648G

data_7235882
_publ_section_title
;
 Unique topological motifs in two Cd(ii)-coordination polymers:
 mutual-embedded 2D bilayers, 3D polythreaded structures, self-penetrated
 networks and 2D \\rightarrow 2D interpenetrated homochiral bilayers
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              9055
_journal_paper_doi               10.1039/C5CE01648G
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C23 H28 Cd N2 O9'
_chemical_formula_weight         588.87
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-10-07 deposited with the CCDC.
2015-10-09 downloaded from the CCDC. 1059147
;
_cell_angle_alpha                90
_cell_angle_beta                 113.443(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.234(9)
_cell_length_b                   15.744(6)
_cell_length_c                   16.213(7)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.644
_cell_measurement_theta_min      2.4
_cell_volume                     4973(4)
_computing_cell_refinement       SAINT-Plus(Bruker,2007)
_computing_data_collection       SMART(Bruker,2007)
_computing_data_reduction        SAINT-Plus(Bruker,2007)
_computing_molecular_graphics    SHELXTL(Sheldrick,2008)
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXTL(Sheldrick,2008,2014)
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22020
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        24.644
_diffrn_reflns_theta_max         24.644
_diffrn_reflns_theta_min         1.871
_exptl_absorpt_coefficient_mu    0.932
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_refine_diff_density_max         1.201
_refine_diff_density_min         -2.121
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4168
_refine_ls_number_restraints     149
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.1457
_refine_ls_R_factor_gt           0.0867
_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^)+(0.1423P)^2^+42.5244P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2204
_refine_ls_wR_factor_ref         0.2975
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2401
_reflns_number_total             4168
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce01648g2.cif
_cod_data_source_block           added_by_encifer
_cod_original_cell_volume        4973(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7235882
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.836
_shelx_estimated_absorpt_t_max   0.858
_shelx_res_checksum              49826