Interconversion of a Monomer and Two Coordination Polymers of a Copper(II)-Reduced Schiff Base Ligand-1,10-Phenanthroline Complex Based on Hydrogen- and Coordinative-Bonding
Chang Tong Yang; Boujemaa Moubaraki; Keith S. Murray; John D. Ranford; Jagadese Jayapurandara Vittal; Inorganic Chemistry 40 (2001) 5934–5941; doi:10.1021/ic010479b

data_4320481
_publ_contact_author
;
      Associate Professor Jagadese J. Vittal
      Department of Chemistry
      National University of Singapore
      3 Science Drive 3
      SINGAPORE 117543
;
_publ_contact_author_email       chmjjv@nus.edu.sg
_publ_contact_author_fax         '(65) 779 1691'
_publ_contact_author_phone       '(65) 874 2975'
_publ_section_title
;
 Interconversion of a Monomer and Two Coordination Polymers of a
 Copper(II)-Reduced Schiff Base Ligand-1,10-Phenanthroline Complex Based
 on Hydrogen- and Coordinative-Bonding
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5934
_journal_page_last               5941
_journal_paper_doi               10.1021/ic010479b
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C46 H40 Cu2 N9 O11.5'
_chemical_formula_weight         1029.95
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.957(2)
_cell_angle_beta                 71.008(1)
_cell_angle_gamma                69.829(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8063(8)
_cell_length_b                   13.9194(11)
_cell_length_c                   16.5636(13)
_cell_measurement_reflns_used    3689
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.06
_cell_volume                     2198.9(3)
_computing_cell_refinement       'Bruker AXS, SAINT'
_computing_data_collection       'Bruker AXS, SMART'
_computing_data_reduction        'Bruker AXS, SAINT'
_computing_molecular_graphics    'Bruker AXS, SHELXTL'
_computing_publication_material  'Bruker AXS, SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_method       '\w 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  0.0737
_diffrn_reflns_av_sigmaI/netI    0.0764
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10237
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    1.043
_exptl_absorpt_correction_T_max  0.8254
_exptl_absorpt_correction_T_min  0.6281
_exptl_absorpt_correction_type   'sadabs (Sheldrick, 1996)'
_exptl_absorpt_process_details   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       multifaceted
_exptl_crystal_F_000             1058
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.940
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       0.0031(8)
_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   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         7241
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0719
_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^)+(0.0900P)^2^+6.6552P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1722
_refine_ls_wR_factor_ref         0.2091
_reflns_number_gt                4961
_reflns_number_total             7241
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010479b_1.cif
_cod_data_source_block           compound4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_formula_sum        'C46 H40 Cu2 N9 O11.50'
_cod_database_code               4320481