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_7235881
_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            'C50 H45 Cd2 N9 O13'
_chemical_formula_weight         1204.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/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. 1059146
;
_cell_angle_alpha                90
_cell_angle_beta                 116.317(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.6240(11)
_cell_length_b                   11.8156(7)
_cell_length_c                   26.1460(13)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.054
_cell_measurement_theta_min      2.38
_cell_volume                     4880.3(5)
_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 0.997
_diffrn_measured_fraction_theta_max 0.993
_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  0.0237
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            58588
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.054
_diffrn_reflns_theta_min         2.096
_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.073
_refine_diff_density_min         -1.015
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         11760
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.256
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0432P)^2^+4.5506P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0919
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9937
_reflns_number_total             11760
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce01648g2.cif
_cod_data_source_block           added_by_encifer
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7235881
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.764
_shelx_estimated_absorpt_t_max   0.887
_shelx_res_checksum              57238