A view on systematic truncation of tetrahedral ligands for coordination polymers
Zhao, Tian; Heering, Christian; Boldog, Ishtvan; Domasevitch, Konstantin V.; Janiak, Christoph; CrystEngComm 19 (2017) 776–; doi:10.1039/C6CE02384C

data_7227325
_publ_section_title
;
 A view on systematic truncation of tetrahedral ligands for coordination
 polymers
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              776
_journal_paper_doi               10.1039/C6CE02384C
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety
;
C31 H26 O6 3-, Cd 2+, C2 H8 N +, C3 H7 N O, 2(H2 O)
;
_chemical_formula_sum            'C36 H44 Cd N2 O9'
_chemical_formula_weight         761.16
_chemical_name_systematic
'poly-[dimethylammonium \m~6~-(((adamantane-1,3,5-triyl)- -tri(phen-4-yl))-tri-(carboxylato-\k^2^O,O'))- -(N,N-dimethylformamide-\kO)-cadmium(II)],solvate with N,N-dimethylformamide and water'
_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   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-11-14 deposited with the CCDC.
2016-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                70.055(2)
_cell_angle_beta                 79.314(2)
_cell_angle_gamma                87.896(2)
_cell_formula_units_Z            2
_cell_length_a                   11.0682(4)
_cell_length_b                   13.5036(5)
_cell_length_c                   14.6691(5)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.15
_cell_measurement_theta_min      2.42
_cell_volume                     2024.37(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Diamond 3.0 (Crystal Impact, 2012)'
_computing_publication_material  'WinGX suite (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29470
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.571
_diffrn_reflns_theta_min         1.605
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.586
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1 (Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             753
_exptl_crystal_recrystallization_method
'Low-temperature solvothermal crystallization from DMF'
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.658
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         8372
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0713
_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^)+(0.1337P)^2^+4.4821P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2032
_refine_ls_wR_factor_ref         0.2217
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6559
_reflns_number_total             8372
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce02384c2.cif
_cod_data_source_block           CdL3
_cod_depositor_comments
'Adding full bibliography for 7227324--7227326.cif.'
_cod_database_code               7227325
_shelx_estimated_absorpt_t_min   0.944
_shelx_estimated_absorpt_t_max   0.944
_shelxl_version_number           2014-3
_shelx_res_checksum              78455