p-Hydroxybenzoic acid-assisted homochiral 1D-helical coordination polymers from calcium cations and cucurbit[5]uril
Chen, Kai; Liang, Li-Li; Liu, Hao-Jing; Tao, Zhu; Xue, Sai-Feng; Zhang, Yun-Qian; Zhu, Qian-Jiang; CrystEngComm 14 (2012) 8049–; doi:10.1039/c2ce25958c

data_7214922
_publ_section_title
;
 p-Hydroxybenzoic acid-assisted homochiral 1D-helical coordination
 polymers from calcium cations and cucurbit[5]uril
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              8049
_journal_paper_doi               10.1039/c2ce25958c
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C40 H40 N25 O20'
_chemical_formula_weight         1190.97
_chemical_name_systematic
;
?
;
_space_group_IT_number           18
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.8841(18)
_cell_length_b                   12.4803(14)
_cell_length_c                   14.1747(16)
_cell_measurement_temperature    293(2)
_cell_volume                     2810.0(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18741
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.116
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1230
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.8(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         5287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.165
_refine_ls_shift/su_mean         0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1396P)^2^+0.8217P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1823
_refine_ls_wR_factor_ref         0.1874
_reflns_number_gt                4847
_reflns_number_total             5287
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25958c.txt
_cod_data_source_block           compound2_no_squeeze
_cod_database_code               7214922