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_4311059
_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         'Cu2 (C4 H5 N O4)2 (C12 H12 N2)'
_chemical_formula_sum            'C20 H22 Cu2 N4 O8'
_chemical_formula_weight         573.5
_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             2001-06-18
_audit_creation_method           'by teXsan v1.7'
_cell_angle_alpha                90
_cell_angle_beta                 102.796(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.6779(10)
_cell_length_b                   9.1718(10)
_cell_length_c                   12.9144(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.0
_cell_volume                     1117.9(2)
_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  'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.05777
_diffrn_orient_matrix_UB_12      0.03746
_diffrn_orient_matrix_UB_13      0.06879
_diffrn_orient_matrix_UB_21      -0.05600
_diffrn_orient_matrix_UB_22      -0.06180
_diffrn_orient_matrix_UB_23      0.03963
_diffrn_orient_matrix_UB_31      0.06895
_diffrn_orient_matrix_UB_32      -0.08163
_diffrn_orient_matrix_UB_33      0.00158
_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  0.011
_diffrn_reflns_av_sigmaI/netI    0.040
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3636
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         1.6
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.958
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North, Philips, & Matthews (1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_meas      ?
_exptl_crystal_description       tablet
_exptl_crystal_F_000             584.00
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.97
_refine_diff_density_min         -0.65
_refine_ls_abs_structure_details 'not applicable'
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.28
_refine_ls_goodness_of_fit_ref   2.49
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     154
_refine_ls_number_reflns         3231
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.058
_refine_ls_R_factor_gt           0.043
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.0050
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 4F~o~^2^/[\s^2^(I) + (0.025I)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.114
_refine_ls_wR_factor_ref         0.057
_reflns_number_gt                2621
_reflns_number_total             3231
_reflns_threshold_expression     I>1.00\s(I)
_cod_data_source_file            ic035422zsi20031211_100815_3.cif
_cod_data_source_block           Compound3
_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_sg_symbol_H-M      'P 21/a '
_cod_original_formula_sum        'C20 H22 Cu2 N4 O8 '
_cod_database_code               4311059