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_7102974
_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-), 2.15(C5 H5 N), 2(C3 H7 N O), 1(C H4 O)'
_chemical_formula_sum            'C93.25 H93.75 Cu1.5 N4.15 O21.5'
_chemical_formula_weight         1711.88
_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                 102.719(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   53.319(6)
_cell_length_b                   15.9118(16)
_cell_length_c                   22.444(2)
_cell_measurement_reflns_used    6330
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      19.95
_cell_measurement_theta_min      2.21
_cell_volume                     18574(3)
_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 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'SMART 1k CCD (Siemens)'
_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  0.0965
_diffrn_reflns_av_sigmaI/netI    0.1143
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            51505
_diffrn_reflns_theta_full        22.00
_diffrn_reflns_theta_max         22.10
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.417
_exptl_absorpt_correction_T_max  0.9439
_exptl_absorpt_correction_T_min  0.5599
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7182
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.961
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.866
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     958
_refine_ls_number_reflns         11478
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.866
_refine_ls_R_factor_all          0.1775
_refine_ls_R_factor_gt           0.0946
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1710P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2458
_refine_ls_wR_factor_ref         0.2815
_reflns_number_gt                4431
_reflns_number_total             11478
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b715339b.txt
_cod_data_source_block           06070s2
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C93.25 H93.75 Cu1.50 N4.15 O21.50'
_cod_database_code               7102974