An unprecedented 1D ladder coordination polymer based on a pentanuclear copper(ii) 2,4,6-tris(dipyridin-2-ylamino)-1,3,5-triazine building blockElectronic supplementary information (ESI) available: additional characterization data for 1 (µeff vs. T and B curves), TGA, XRD. See http://www.rsc.org/suppdata/cc/b2/b203394a/
Gamez, Patrick; Hoog, Paul de; Roubeau, Olivier; Lutz, Martin; Driessen, Willem L.; Spek, Anthony L.; Reedijk, Jan; Chemical Communications  (2002) 1488–; doi:10.1039/b203394a

data_7114446
_publ_section_title
;
 An unprecedented 1D ladder coordination polymer based on a pentanuclear
 copper(ii) 2,4,6-tris(dipyridin-2-ylamino)-1,3,5-triazine building
 blockElectronic supplementary information (ESI) available: additional
 characterization data for 1 (&#x00B5;eff vs. T and B curves), TGA, XRD.
 See http://www.rsc.org/suppdata/cc/b2/b203394a/
;
_journal_issue                   14
_journal_name_full               'Chemical Communications'
_journal_page_first              1488
_journal_paper_doi               10.1039/b203394a
_journal_year                    2002
_chemical_formula_moiety         'C70 H54 Cu5 N36 O30, 7(C2 H3 N)'
_chemical_formula_sum            'C84 H75 Cu5 N43 O30'
_chemical_formula_weight         2484.57
_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                79.047(11)
_cell_angle_beta                 73.946(15)
_cell_angle_gamma                82.334(11)
_cell_formula_units_Z            1
_cell_length_a                   12.052(2)
_cell_length_b                   14.0863(18)
_cell_length_c                   16.425(4)
_cell_measurement_temperature    150(2)
_cell_volume                     2621.2(9)
_computing_cell_refinement       'DIRAX (Duisenberg, 1992)'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'EvalCCD (Duisenberg, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.08
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            56928
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    1.096
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1265
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.083
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         12741
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0649
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0456P)^2^+8.7612P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1419
_refine_ls_wR_factor_ref         0.1610
_reflns_number_gt                8894
_reflns_number_total             12741
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b203394a.txt
_cod_data_source_block           s2564a
_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        2621.3(9)
_cod_database_code               7114446