Structural diversity of coordination polymers assembled from adamantane dicarboxylates and conformational bis-triazole ligand
Ren, Chen; Zhang, Ya-Nan; Shi, Wen-Juan; Liu, Bo; Wang, Yao-Yu; Shi, Qi-Zhen; CrystEngComm 13 (2011) 5179–; doi:10.1039/c1ce05299c

data_7206301
_publ_section_title
;
 Structural diversity of coordination polymers assembled from
 adamantane dicarboxylates and conformational bis-triazole ligand
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              5179
_journal_paper_doi               10.1039/c1ce05299c
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C30 H34 Cd N6 O6'
_chemical_formula_sum            'C30 H34 Cd N6 O6'
_chemical_formula_weight         687.03
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.288(2)
_cell_angle_beta                 84.972(2)
_cell_angle_gamma                61.580(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2524(13)
_cell_length_b                   10.5382(13)
_cell_length_c                   16.458(2)
_cell_measurement_reflns_used    1777
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.8275
_cell_measurement_theta_min      2.344
_cell_volume                     1486.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7506
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_T_max  0.8519
_exptl_absorpt_correction_T_min  0.7699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.266
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         5203
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0674P)^2^+0.4643P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1459
_reflns_number_gt                3884
_reflns_number_total             5203
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05299c.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7206301