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_7226269
_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 H36 Cr N10 Ni O6'
_chemical_formula_weight         575.26
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-07-08T22:14:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2016-07-08 deposited with the CCDC.
2016-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.254(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.5579(5)
_cell_length_b                   16.3314(6)
_cell_length_c                   8.8748(4)
_cell_measurement_reflns_used    1883
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      23.47
_cell_measurement_theta_min      3.52
_cell_volume                     1416.26(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6570
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.806
_diffrn_reflns_theta_max         24.806
_diffrn_reflns_theta_min         3.518
_exptl_absorpt_coefficient_mu    1.094
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         1265
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0110P)^2^+4.2646P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0679
_reflns_Friedel_coverage         0
_reflns_number_gt                979
_reflns_number_total             1265
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce01524g2.cif
_cod_data_source_block           nicr
_cod_depositor_comments
'Adding full bibliography for 7226268--7226270.cif.'
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7226269
_shelx_res_checksum              81590