Ligand Directed Structural Diversity and Magnetism in Copper(II)-Azido Assemblies with Isomeric Aminopyridines: Synthesis, Structure, Magnetism and Theoretical studies
Pandey, Priyanka; Kharediya, Bhagwan; El Rez, Bahjat; Sutter, Jean-Pascal; govindaraju, bhargavi; M V, Rajasekharan; Sunkari, Sailaja S.; Dalton Trans.  (2017) –; doi:10.1039/C7DT03115G

data_7044499
_publ_section_title
;
 Ligand Directed Structural Diversity and Magnetism in Copper(II)-Azido
 Assemblies with Isomeric Aminopyridines: Synthesis, Structure, Magnetism
 and Theoretical studies
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT03115G
_journal_year                    2017
_chemical_formula_moiety         'C5 H6 Cu N8'
_chemical_formula_sum            'C5 H6 Cu N8'
_chemical_formula_weight         241.72
_chemical_melting_point          433
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2017-03-04 deposited with the CCDC.
2017-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                104.243(12)
_cell_angle_beta                 91.165(12)
_cell_angle_gamma                100.198(13)
_cell_formula_units_Z            2
_cell_length_a                   5.1960(8)
_cell_length_b                   9.0920(14)
_cell_length_c                   10.1992(14)
_cell_measurement_reflns_used    1054
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7829
_cell_measurement_theta_min      3.4963
_cell_volume                     458.61(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0938
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2938
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.350
_diffrn_reflns_theta_min         3.503
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.354
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             242
_exptl_crystal_preparation       ', Magnetic properties'
_exptl_crystal_recrystallization_method
'Recrystallisation from mother liquor (MeOH-H2O) at 6 deg C.'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.141
_refine_diff_density_min         -1.362
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1868
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0923P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1402
_refine_ls_wR_factor_ref         0.1532
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1581
_reflns_number_total             1868
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03115g2.cif
_cod_data_source_block           cu3apaz3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'DIRECT' changed to 'direct'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7044499
_shelx_shelxl_version_number     2016/4
_shelx_res_checksum              93057