Supramolecular Structures from Three New Molecular Building Blocks Based on the Protonation/Deprotonation of 3,3-Bis(2-imidazolyl)propionic Acid (HBIP): [H3BIP](C4O4)·H2O, [Cu(HBIP)2](HC4O4)2, and [Cu(BIP)2]·2H2O
Akhriff, Youness; Server-Carrió, Juan; García-Lozano, Julia; Folgado, José Vicente; Sancho, Amparo; Escrivà, Emilio; Vitoria, Pablo; Soto, Lucía; Crystal Growth & Design 6 (2006) 1124–; doi:10.1021/cg050543q

data_4504755
_publ_section_title
;
 Supramolecular Structures from Three New Molecular Building Blocks Based
 on the Protonation/Deprotonation of 3,3-Bis(2-imidazolyl)propionic Acid
 (HBIP):&#x2009; [H3BIP](C4O4)&#x00B7;H2O, [Cu(HBIP)2](HC4O4)2, and
 [Cu(BIP)2]&#x00B7;2H2O
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1124
_journal_paper_doi               10.1021/cg050543q
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C18 H22 Cu N8 O6'
_chemical_formula_weight         509.98
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.29(1)
_cell_angle_beta                 106.54(1)
_cell_angle_gamma                105.85(1)
_cell_formula_units_Z            2
_cell_length_a                   8.978(1)
_cell_length_b                   10.047(1)
_cell_length_c                   12.531(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7
_cell_volume                     1038.14(19)
_computing_cell_refinement       'CAD4 EXPRESS'
_computing_data_collection       'CAD4 EXPRESS'
_computing_data_reduction        'XRAY76 (Stewart, 1976)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'Omega-2theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0028
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3643
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.108
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Walker et al.'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             526
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         3643
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1096P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1563
_reflns_number_gt                2726
_reflns_number_total             3643
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050543qsi20051014_044248.cif
_cod_data_source_block           '[Cu(BIP)2].2H2O'
_cod_original_cell_volume        1038.1(2)
_cod_database_code               4504755