Tuning the interactions from antiferro- to ferro-magnetic by molecular tailoring and manipulating
Zhang, Xiaoying; Li, Bo; Tang, Jinkui; Tian, Jumei; Huang, Guolong; Zhang, Jingping; Dalton Transactions 42 (2013) 3308–; doi:10.1039/c2dt32021e

data_7020806
_publ_section_title
;
 Tuning the interactions from antiferro- to ferro-magnetic by molecular
 tailoring and manipulating
;
_journal_issue                   10
_journal_name_full               'Dalton Transactions'
_journal_page_first              3308
_journal_paper_doi               10.1039/c2dt32021e
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C27 H29 Cl2 Cu4 N4 Na O19'
_chemical_formula_weight         1061.59
_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                 98.9660(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.9996(10)
_cell_length_b                   25.732(2)
_cell_length_c                   23.7294(19)
_cell_measurement_reflns_used    6391
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.58
_cell_volume                     7237.5(10)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      185(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_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  0.0726
_diffrn_reflns_av_sigmaI/netI    0.0823
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20078
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    2.566
_exptl_absorpt_correction_T_max  0.681
_exptl_absorpt_correction_T_min  0.546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.949
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4256
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         4.684
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         6391
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0598
_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^)+(0.0450P)^2^+52.8323P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1469
_reflns_number_gt                4352
_reflns_number_total             6391
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32021e.txt
_cod_data_source_block           1#
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7020806