Copper glutarate coordination polymers with dipyridylamide ligands: Effect of donor disposition and steric bulk on structure
Jacob W. Uebler; Amy L. Pochodylo; Robert L. LaDuca; Inorganica Chimica Acta 405 (2013) 31–42; doi:

data_1517822
_publ_section_title
;
 Copper glutarate coordination polymers with dipyridylamide ligands:
 Effect of donor disposition and steric bulk on structure
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              31
_journal_page_last               42
_journal_volume                  405
_journal_year                    2013
_chemical_formula_sum            'C21 H28 Cu2 N3 O12.5'
_chemical_formula_weight         649.54
_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
_cell_angle_alpha                105.078(3)
_cell_angle_beta                 90.123(3)
_cell_angle_gamma                107.139(3)
_cell_formula_units_Z            2
_cell_length_a                   8.531(2)
_cell_length_b                   12.570(4)
_cell_length_c                   13.252(4)
_cell_measurement_temperature    173(2)
_cell_volume                     1306.4(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_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  0.1399
_diffrn_reflns_av_sigmaI/netI    0.1874
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            22928
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.57
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    1.697
_exptl_absorpt_correction_T_max  0.9200
_exptl_absorpt_correction_T_min  0.7624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             666
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.417
_refine_diff_density_min         -1.092
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         7345
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.1878
_refine_ls_R_factor_gt           0.0896
_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^)+(0.1346P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2182
_refine_ls_wR_factor_ref         0.2621
_reflns_number_gt                3460
_reflns_number_total             7345
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-405-31-42-3.cif
_cod_data_source_block           twin5
_cod_original_cell_volume        1306.4(6)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C21 H28 Cu2 N3 O12.50'
_cod_database_code               1517822