One-dimensional Cu(II) coordination polymers: tuning the structure by modulating the “carboxylate arm” lengths of polycarboxylate ligands
Abuhmaiera, Ramadan; Lan, Yanhua; Ako, Ayuk M.; Kostakis, George E.; Mavrandonakis, Andreas; Klopper, Wim; Clérac, Rodolphe; Anson, Christopher E.; Powell, Annie K.; CrystEngComm 11 (2009) 1089–; doi:10.1039/b820834d

data_7200731
_publ_section_title
;
 One-dimensional Cu(II) coordination polymers: tuning the structure by
 modulating the &#x201C;carboxylate arm&#x201D; lengths of
 polycarboxylate ligands
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1089
_journal_paper_doi               10.1039/b820834d
_journal_volume                  11
_journal_year                    2009
_chemical_absolute_configuration ad
_chemical_formula_sum            'C24 H42 Cu3 N2 O23'
_chemical_formula_weight         917.22
_chemical_name_systematic
;
?
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_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                   22.6828(10)
_cell_length_b                   7.4054(6)
_cell_length_c                   10.1719(8)
_cell_measurement_temperature    123(2)
_cell_volume                     1708.6(2)
_computing_cell_refinement       'CRYSALIS 1.168 (Stoe & Cie GmbH, 2001)'
_computing_data_collection       'CRYSALIS 1.168 (Stoe & Cie GmbH, 2001)'
_computing_data_reduction        'CRYSALIS 1.168 (Stoe & Cie GmbH, 2001)'
_computing_molecular_graphics    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_publication_material  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Stoe Sapphire'
_diffrn_measurement_method       'CCD area detector'
_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  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8971
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.35
_diffrn_reflns_theta_min         4.53
_exptl_absorpt_coefficient_mu    1.946
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_correction_T_min  0.721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)
;
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             942
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.742
_refine_diff_density_min         -1.382
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 1435 Friedel pairs''
_refine_ls_abs_structure_Flack   -0.024(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         3673
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0548P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0778
_reflns_number_gt                3481
_reflns_number_total             3673
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b820834d.txt
_cod_data_source_block           ram65z
_cod_database_code               7200731