Dehydration induced 2D-to-3D crystal-to-crystal network re-assembly and ferromagnetism tuning within two chiral copper(ii)-tartrate coordination polymers.
Liu, Yen-Hsiang; Lee, Szu-Hsuan; Chiang, Jung-Chun; Chen, Po-Chen; Chien, Po-Hsiu; Yang, Chen-I; Dalton transactions (Cambridge, England : 2003) 42 (2013) 16857–16867; doi:10.1039/c3dt52330f

data_7023996
_publ_section_title
;
 Dehydration induced 2D-to-3D crystal-to-crystal network re-assembly and
 ferromagnetism tuning within two chiral copper(ii)-tartrate coordination
 polymers.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16857
_journal_page_last               16867
_journal_paper_doi               10.1039/c3dt52330f
_journal_volume                  42
_journal_year                    2013
_chemical_absolute_configuration ad
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C8 H12 Cu2 O14, 4(H2 O)'
_chemical_formula_sum            'C8 H20 Cu2 O18'
_chemical_formula_weight         531.32
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-07-22T15:19:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 104.276(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.3500(11)
_cell_length_b                   8.7471(12)
_cell_length_c                   12.0392(17)
_cell_measurement_reflns_used    4620
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.0132
_cell_measurement_theta_min      2.5124
_cell_measurement_wavelength     0.71073
_cell_volume                     852.2(2)
_computing_cell_refinement       'SAINT V7.66A integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_orient_matrix_type       'x-axis to radiation source'
_diffrn_orient_matrix_UB_11      -0.783315E-1
_diffrn_orient_matrix_UB_12      -0.574057E-1
_diffrn_orient_matrix_UB_13      -0.620498E-1
_diffrn_orient_matrix_UB_21      0.949361E-1
_diffrn_orient_matrix_UB_22      -0.544663E-1
_diffrn_orient_matrix_UB_23      -0.189907E-1
_diffrn_orient_matrix_UB_31      -0.818407E-2
_diffrn_orient_matrix_UB_32      -0.82372E-1
_diffrn_orient_matrix_UB_33      0.0558
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.048
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5626
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.52
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    2.593
_exptl_absorpt_correction_T_max  0.3638
_exptl_absorpt_correction_T_min  0.2048
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.071
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.39
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.003(13)
_refine_ls_extinction_coef       0.063(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         2608
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.024
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0236P)^2^+0.0845P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0607
_reflns_number_gt                2532
_reflns_number_total             2608
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3dt52330f.txt
_cod_data_source_block           p21
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7023996