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_7226268
_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_moiety         '(Fe C6 N6), (Ni C10 N4 H24), 6(H2 O)'
_chemical_formula_sum            'C16 H36 Fe N10 Ni O6'
_chemical_formula_weight         579.11
_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             2016-07-06T11:07:16-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2016-07-06 deposited with the CCDC.
2016-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.265(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.2754(3)
_cell_length_b                   16.2306(4)
_cell_length_c                   8.8043(3)
_cell_measurement_reflns_used    3520
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.046
_cell_measurement_theta_min      4.073
_cell_volume                     1368.37(8)
_computing_cell_refinement
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
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_computing_data_collection
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
        (compiled Mar 27 2014,17:12:48)
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        (compiled Mar 27 2014,17:12:48)
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3756
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0142113
_diffrn_orient_matrix_UB_12      -0.039342
_diffrn_orient_matrix_UB_13      0.0373713
_diffrn_orient_matrix_UB_21      -0.0592985
_diffrn_orient_matrix_UB_22      0.0036668
_diffrn_orient_matrix_UB_23      0.02271
_diffrn_orient_matrix_UB_31      -0.0420384
_diffrn_orient_matrix_UB_32      -0.0186131
_diffrn_orient_matrix_UB_33      -0.0746214
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8656
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.666
_diffrn_reflns_theta_min         3.531
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.265
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
        (compiled Mar 27 2014,17:12:48)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_description       irregular
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.309
_exptl_crystal_size_mid          0.216
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1722
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0307
_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^)+(0.0241P)^2^+2.3556P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0731
_reflns_Friedel_coverage         0
_reflns_number_gt                1368
_reflns_number_total             1722
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce01524g2.cif
_cod_data_source_block           bn_as1_120
_cod_depositor_comments
'Adding full bibliography for 7226268--7226270.cif.'
_cod_original_cell_volume        1368.37(7)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7226268
_shelx_estimated_absorpt_t_min   0.696
_shelx_estimated_absorpt_t_max   0.853
_shelx_res_checksum              36785