A new one-dimensional coordination polymer and a new supramolecular dimer made of trinuclear copper(II) complexes: crystal structure and magnetic properties
Gao, En-Qing; Zhao, Qi-Hua; Tang, Jin-Kui; Liao, Dai-Zheng; Jiang, Zong-Hui; Yan, Shi-Ping; Journal of the Chemical Society, Dalton Transactions  (2001) 1537–; doi:10.1039/b100142f

data_7702534
_publ_section_title
;
 A new one-dimensional coordination polymer and a new supramolecular dimer
 made of trinuclear copper(II) complexes: crystal structure and magnetic
 properties
;
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1537
_journal_paper_doi               10.1039/b100142f
_journal_year                    2001
_chemical_formula_sum            'C19 H40 Cl2 Cu3 N6 O17'
_chemical_formula_weight         886.09
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_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            4
_cell_length_a                   21.2818(11)
_cell_length_b                   12.8206(7)
_cell_length_c                   12.6462(7)
_cell_measurement_reflns_used    6911
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.24
_cell_measurement_theta_min      2.45
_cell_volume                     3450.5(3)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'ccd area detector'
_diffrn_measurement_method       \w
_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  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13935
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        4.04
_exptl_absorpt_coefficient_mu    2.065
_exptl_absorpt_correction_T_max  0.6829
_exptl_absorpt_correction_T_min  0.6263
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            'greenish blue'
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1812
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.990
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.005(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5353
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0403
_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^)+(0.0668P)^2^+0.1306P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1069
_reflns_number_gt                4552
_reflns_number_total             5353
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b100142f.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      Pca2(1)
_cod_database_code               7702534