Intrachain antiferromagnetic exchange in a 1D branched-chain built of two different copper(ii) centres interlinked by end-on azido and phenoxo bridges: electron density map, electrochemical and magnetic properties
Fadaee, Farzaneh; Amirnasr, Mehdi; Prša, Krunoslav; Pattison, Philip; Shaik, Noore Elahi; Rønnow, Henrik M.; Esrafili, Mehdi D.; Omrani, Arash A.; Amiri, Ahmad; Schenk-Joß, Kurt; RSC Adv. 5 (2015) 59926–; doi:10.1039/C4RA13755H

data_7221589
_publ_section_title
;
 Intrachain antiferromagnetic exchange in a 1D branched-chain built of two
 different copper(ii) centres interlinked by end-on azido and phenoxo
 bridges: electron density map, electrochemical and magnetic properties
;
_journal_issue                   74
_journal_name_full               'RSC Adv.'
_journal_page_first              59926
_journal_paper_doi               10.1039/C4RA13755H
_journal_volume                  5
_journal_year                    2015
_chemical_formula_moiety         'C25 H20 Cu2 N8 O2'
_chemical_formula_sum            'C25 H20 Cu2 N8 O2'
_chemical_formula_weight         591.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             11-07-2007
_audit_creation_method           'SHELXL-97, STOE X-RED'
_audit_update_record
;
2014-06-19 deposited with the CCDC.
2015-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.60(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.415(3)
_cell_length_b                   7.683(3)
_cell_length_c                   13.493(3)
_cell_measurement_reflns_used    16665
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.01
_cell_measurement_theta_min      2.46
_cell_volume                     1177.7(6)
_computing_cell_refinement       'Crysalis (Version 1.171.35) from Agilent'
_computing_data_collection       'Crysalis (Version 1.171.35) from Agilent'
_computing_data_reduction        'Crysalis (Version 1.171.35) from Agilent'
_computing_molecular_graphics    'Bruker SHELXTL, (Bruker, 1996)'
_computing_publication_material  'Bruker SHELXTL, PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Pilatus 2M Pixel Detector(Dectris)'
_diffrn_measurement_method       'Omega Scans'
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.69711
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0615
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16665
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         2.46
_diffrn_source                   synchrotron
_diffrn_source_details           'synchrotron radiation'
_diffrn_source_type              'ESRF beamline SNBL'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.848
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Crysalis (Version 1.171.35) from Agilent'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.907
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.007(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4606
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0557P)^2^+0.1892P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.1006
_reflns_number_gt                4356
_reflns_number_total             4606
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra13755h2.cif
_cod_data_source_block           f2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/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 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_Hall     P2yb
_cod_original_sg_symbol_H-M      P21
_cod_database_code               7221589