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_7023997
_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         'C4 H4 Cu1 O6'
_chemical_formula_sum            'C4 H4 Cu O6'
_chemical_formula_weight         211.61
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_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_date             2013-07-24T09:04:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7511(13)
_cell_length_b                   4.9808(5)
_cell_length_c                   8.9689(11)
_cell_measurement_reflns_used    1065
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.9864
_cell_measurement_theta_min      2.86
_cell_measurement_wavelength     0.71073
_cell_volume                     524.95(10)
_computing_cell_refinement       'SAINT V8.18C 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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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      -0.738763E-1
_diffrn_orient_matrix_UB_12      -0.146165
_diffrn_orient_matrix_UB_13      0.150967E-1
_diffrn_orient_matrix_UB_21      -0.301869E-1
_diffrn_orient_matrix_UB_22      0.907215E-1
_diffrn_orient_matrix_UB_23      0.723844E-1
_diffrn_orient_matrix_UB_31      -0.778621E-1
_diffrn_orient_matrix_UB_32      0.10351
_diffrn_orient_matrix_UB_33      -0.421235E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3046
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.27
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    4.133
_exptl_absorpt_correction_T_max  0.9207
_exptl_absorpt_correction_T_min  0.6818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        (SADABS- Sheldrick, 2003)
Comment on transmission values: The program SADABS (v2.06) outputs
the ratio of minimum to maximum apparent transmission (0.740577).
We have set T(max) to the expected value, i.e. exp(-r_min*mu) and we
calculate T(min) from the minimum to maximum apparent transmission
        given by SADABS.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.121
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         922
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0333P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0788
_reflns_number_gt                782
_reflns_number_total             922
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3dt52330f.txt
_cod_data_source_block           p21212
_cod_database_code               7023997