Coordination chemistry of N,N,4-tris(pyridin-2-ylmethyl)aniline: a novel flexible, multimodal ligand
Almesåker, Ann; Bourne, Susan A.; Ramon, Gaëlle; Scott, Janet L.; Strauss, Christopher R.; CrystEngComm 9 (2007) 997–; doi:10.1039/b708465j

data_7203020
_publ_section_title
;
 Coordination chemistry of N,N,4-tris(pyridin-2-ylmethyl)aniline: a
 novel flexible, multimodal ligand
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              997
_journal_paper_doi               10.1039/b708465j
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         '[Cu(tpma-H)(NO32](NO3)'
_chemical_formula_sum            'C24 H23 Cu N7 O9'
_chemical_formula_weight         617.03
_chemical_melting_point          ?
_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                93.94(3)
_cell_angle_beta                 92.29(3)
_cell_angle_gamma                116.16(3)
_cell_formula_units_Z            2
_cell_length_a                   8.0308(16)
_cell_length_b                   8.6296(17)
_cell_length_c                   20.091(4)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.1
_cell_volume                     1242.9(5)
_computing_cell_refinement       'Collect (Nonius (2000)'
_computing_data_collection       'Collect (Nonius (2000)'
_computing_data_reduction        'Collect (Nonius (2000)'
_computing_molecular_graphics    'WebLab ViewerPro (1997)'
_computing_publication_material  'SHELX-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9603
_diffrn_reflns_theta_full        25.13
_diffrn_reflns_theta_max         25.13
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    0.949
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plates
_exptl_crystal_F_000             634
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.411
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4392
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.411
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0648
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1884
_refine_ls_wR_factor_ref         0.1920
_reflns_number_gt                4139
_reflns_number_total             4392
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b708465j.txt
_cod_data_source_block           c:\gaelle~1\articl~2\struct~2\(5)-cu~1\gr2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '-' was changed to '?' - the value is
undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1242.9(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7203020