Honeycomb Nets with Interpenetrating Frameworks Involving Iminodiacetato-Copper(II) Blocks and Bipyridine Spacers: Syntheses, Characterization, and Magnetic Studies
Suman Mukhopadhyay; Pabitra Baran Chatterjee; Debdas Mandal; Golam Mostafa; Andrea Caneschi; Joris van Slageren; Timothy J. R. Weakley; Muktimoy Chaudhury; Inorganic Chemistry 43 (2004) 3413–3420; doi:10.1021/ic035422z

data_4311058
_publ_contact_author_address
;Department of Chemistry,
University of Oregon,
Eugene, OR 97403-1253
USA
;
_publ_contact_author_email       tweakley@oregon.uoregon.edu
_publ_contact_author_fax         01(541)3464643
_publ_contact_author_name        'Dr Timothy J. R. Weakley'
_publ_contact_author_phone       01(541)3464620
_publ_section_title
;
 Honeycomb Nets with Interpenetrating Frameworks Involving
 Iminodiacetato-Copper(II) Blocks and Bipyridine Spacers: Syntheses,
 Characterization, and Magnetic Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3413
_journal_page_last               3420
_journal_paper_doi               10.1021/ic035422z
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C18 H22 Cu2 N4 O10 '
_chemical_formula_structural     '(Cu (C4 H5 N O4))2 (C10 H8 N2) (H2 O)2'
_chemical_formula_sum            'C18 H22 Cu2 N4 O10'
_chemical_formula_weight         581.48
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             2001-10-03
_audit_creation_method           'by teXsan v1.7'
_cell_angle_alpha                90
_cell_angle_beta                 98.31(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.1887(8)
_cell_length_b                   8.0008(11)
_cell_length_c                   11.6684(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      13.3
_cell_volume                     941.19(17)
_computing_cell_refinement       'CAD4/PC (Enraf-Nonius, 1993)'
_computing_data_collection       'CAD4/PC (Enraf-Nonius, 1993)'
_computing_data_reduction        'TEXSAN (Molecular Structure Corp., 1997)'
_computing_publication_material  'TEXSAN (Molecular Structure Corp., 1997)'
_computing_structure_refinement  'TEXSAN (Molecular Structure Corp., 1997)'
_computing_structure_solution    'TEXSAN (Molecular Structure Corp., 1997)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device_type  'Nonius CAD-4 serial diffractometer'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.06418
_diffrn_orient_matrix_UB_12      0.08811
_diffrn_orient_matrix_UB_13      0.01674
_diffrn_orient_matrix_UB_21      -0.05797
_diffrn_orient_matrix_UB_22      -0.08788
_diffrn_orient_matrix_UB_23      0.02743
_diffrn_orient_matrix_UB_31      0.04856
_diffrn_orient_matrix_UB_32      0.01161
_diffrn_orient_matrix_UB_33      0.08043
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_av_sigmaI/netI    0.040
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2451
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.8
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.33
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North,Phillips & Matthews, 1968'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.052
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             581.5
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.40
_refine_ls_abs_structure_details 'not applicable'
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.49
_refine_ls_goodness_of_fit_ref   1.52
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2164
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.042
_refine_ls_R_factor_gt           0.028
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 4F~o~^2^/[\s^2^(I) + (0.020I)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.067
_refine_ls_wR_factor_ref         0.033
_reflns_number_gt                1848
_reflns_number_total             2164
_reflns_threshold_expression     I>1.00\s(I)
_cod_data_source_file            ic035422zsi20031211_100815_2.cif
_cod_data_source_block           Compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'psi-scans' was replaced
with 'psi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        941.2(2)
_cod_original_sg_symbol_H-M      'P 21/a '
_cod_original_formula_sum        'C18 H22 Cu2 N4 O10 '
_cod_database_code               4311058