A soft coordination polymer derived from container molecule ligands.
Mough, Scott T; Holman, K Travis; Chemical communications (Cambridge, England)  (2008) 1407–1409; doi:10.1039/b715339b

data_7102973
_publ_section_title
;
 A soft coordination polymer derived from container molecule ligands.
;
_journal_issue                   12
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1407
_journal_page_last               1409
_journal_paper_doi               10.1039/b715339b
_journal_year                    2008
_chemical_formula_moiety
'(Cu 2+)1.5, (C75 H63 O18 3-), 3(C5 H5 N), 2(C3 H7 N O), 5(C H4 O)'
_chemical_formula_sum            'C101 H112 Cu1.5 N5 O25'
_chemical_formula_weight         1891.27
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 102.582(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   52.867(10)
_cell_length_b                   16.102(3)
_cell_length_c                   23.170(4)
_cell_measurement_reflns_used    5479
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.96
_cell_measurement_theta_min      2.30
_cell_volume                     19250(6)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'XSEED, L. Barbour; http://www.xseed.com'
_computing_publication_material  SHELXL-97-2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens SMART 1k CCD'
_diffrn_measurement_method       'omega scans'
_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  0.0674
_diffrn_reflns_av_sigmaI/netI    0.0978
_diffrn_reflns_limit_h_max       62
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            49632
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.412
_exptl_absorpt_correction_T_max  0.9295
_exptl_absorpt_correction_T_min  0.5374
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7972
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1068
_refine_ls_number_reflns         16928
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.929
_refine_ls_R_factor_all          0.1283
_refine_ls_R_factor_gt           0.0701
_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^)+(0.1118P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1779
_refine_ls_wR_factor_ref         0.1986
_reflns_number_gt                8710
_reflns_number_total             16928
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b715339b.txt
_cod_data_source_block           05159s2
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C101 H112 Cu1.50 N5 O25'
_cod_database_code               7102973