Novel zigzag 1D coordination polymer from copper(ii) chloride and N,N'-{2,4-di[(di-pyridin-2-yl)amine]-1,3,5-triazine}ethylenediamine exhibiting ferromagnetic interactions
de Hoog, Paul; Gamez, Patrick; Roubeau, Olivier; Lutz, Martin; Driessen, Willem L.; Spek, Anthony L.; Reedijk, Jan; New Journal of Chemistry 27 (2003) 18–; doi:10.1039/b206344a

data_7050411
_publ_section_title
;
 Novel zigzag 1D coordination polymer from copper(ii) chloride and
 N,N'-{2,4-di[(di-pyridin-2-yl)amine]-1,3,5-triazine}ethylenediamine
 exhibiting ferromagnetic interactions
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18
_journal_paper_doi               10.1039/b206344a
_journal_volume                  27
_journal_year                    2003
_chemical_formula_moiety         'C48 H38 Cl5 Cu3 N20, C4 H8 O, 5(C H4 O), Cl'
_chemical_formula_sum            'C57 H66 Cl6 Cu3 N20 O6'
_chemical_formula_weight         1530.62
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.1781(3)
_cell_angle_beta                 104.2576(3)
_cell_angle_gamma                103.0907(3)
_cell_formula_units_Z            2
_cell_length_a                   13.9278(1)
_cell_length_b                   16.1724(1)
_cell_length_c                   16.4180(1)
_cell_measurement_reflns_used    97301
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.02
_cell_volume                     3473.77(4)
_computing_cell_refinement       HKL2000
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        HKL2000
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF-97 (Beurskens et al., 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            77969
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    1.203
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1570
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.670
_refine_diff_density_min         -1.297
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         15852
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0763P)^2^+2.6452P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1340
_reflns_number_gt                12950
_reflns_number_total             15852
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b206344a.txt
_cod_data_source_block           s2634b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constrained' was replaced with
the value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        3473.76(4)
_cod_database_code               7050411