Exploration of a new building block for the construction of cyano-bridged solvatomagnetic assemblies: [Ni(cyclam)]3+
Nowicka, Beata; Heczko, Michał; Reczyński, Mateusz; Rams, Michał; Gaweł, Bartłomiej; Nitek, Wojciech; Sieklucka, Barbara; CrystEngComm 18 (2016) 7011–; doi:10.1039/C6CE01524G

data_7226270
_publ_section_title
;
 Exploration of a new building block for the construction of cyano-bridged
 solvatomagnetic assemblies: [Ni(cyclam)]3+
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              7011
_journal_paper_doi               10.1039/C6CE01524G
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C16 Cr N10 Ni'
_chemical_formula_weight         442.95
_chemical_name_systematic        ' ?'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_update_record
;
2016-07-08 deposited with the CCDC.
2016-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.646(19)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.8002(14)
_cell_length_b                   11.9983(17)
_cell_length_c                   10.1260(11)
_cell_measurement_reflns_used    2171
_cell_measurement_temperature    293
_cell_measurement_theta_max      59.987
_cell_measurement_theta_min      3.001
_cell_volume                     1161.8(3)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'PANalytical X?Pert PRO MPD'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'CuKa radiation'
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    5.032
_exptl_absorpt_process_details   '(Jana2006; Petricek, Dusek, Palatinus 2014)'
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_F_000             436.0
_pd_char_colour                  green
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.026
_pd_meas_2theta_range_max        59.987
_pd_meas_2theta_range_min        3.001
_pd_meas_number_of_points        2171
_pd_proc_2theta_range_inc        0.026
_pd_proc_2theta_range_max        59.987
_pd_proc_2theta_range_min        8.017
_pd_proc_ls_background_function  '8 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     'March & Dollase'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0973
_pd_proc_ls_prof_wR_expected     0.0397
_pd_proc_ls_prof_wR_factor       0.1338
_refine_ls_goodness_of_fit_all   3.37
_refine_ls_number_constraints    1
_refine_ls_number_parameters     23
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2233
_refine_ls_R_factor_gt           0.1852
_refine_ls_shift/su_max          0.0903
_refine_ls_shift/su_mean         0.0204
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.1895
_refine_ls_wR_factor_gt          0.1839
_cod_data_source_file            c6ce01524g2.cif
_cod_data_source_block           1
_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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7226268--7226270.cif.
;
_cod_database_code               7226270