A three component fully interlocked 3-D network: crystal structure and magnetic properties
Mukherjee, Partha Sarathi; Dalai, Sudipta; Chaudhuri, Nirmalendu Ray; Mostafa, Golam; Lu, Tian-Huey; Zangrando, Ennio; Rogez, Guillaume; Mallah, Talal; Chemical Communications  (2001) 1346–; doi:10.1039/b102072m

data_7114733
_publ_section_title
;
 A three component fully interlocked 3-D network: crystal structure and
 magnetic properties
;
_journal_issue                   15
_journal_name_full               'Chemical Communications'
_journal_page_first              1346
_journal_paper_doi               10.1039/b102072m
_journal_year                    2001
_chemical_formula_moiety         'C8 H12 Cu N2 O4, 2(H2 O)'
_chemical_formula_sum            'C8 H16 Cu N2 O6'
_chemical_formula_weight         299.77
_chemical_name_systematic
;
(mu-piperazine-N,N')-(mu-fumarate-O,O')-copper(ii) dihydrated 
;
_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                 99.687(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.785(8)
_cell_length_b                   12.556(8)
_cell_length_c                   6.947(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      17.0
_cell_measurement_theta_min      12.0
_cell_volume                     1099.3(13)
_computing_cell_refinement       'CELDIM (Enraf-Nonius)'
_computing_data_collection       'CAD4 (Enraf-Nonius)'
_computing_data_reduction        'Process (Enraf-Nonius)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  'WingX Ver1.63 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  '\k-geometry diffractometer'
_diffrn_measurement_method       'non-profiled omega scans'
_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  0.0701
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3358
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.007
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   empirical
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       0.0008(9)
_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   1.171
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         1292
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0428
_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^)+(0.0447P)^2^+3.1256P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1098
_reflns_number_gt                1216
_reflns_number_total             1292
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b102072m.txt
_cod_data_source_block           ind53N
_cod_original_cell_volume        1099.3(12)
_cod_original_sg_symbol_H-M      ' C2/c '
_cod_database_code               7114733