End-on cyanate or end-to-end thiocyanate bridged dinuclear copper(ii) complexes with a tridentate Schiff base blocking ligand: synthesis, structure and magnetic studies
Khan, Samim; Sproules, Stephen; Natrajan, Louise S.; Harms, Klaus; Chattopadhyay, Shouvik; New Journal of Chemistry 42 (2018) 1634–; doi:10.1039/C7NJ03990E

data_7056809
_publ_section_title
;
 End-on cyanate or end-to-end thiocyanate bridged dinuclear copper(ii)
 complexes with a tridentate Schiff base blocking ligand: synthesis,
 structure and magnetic studies
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1634
_journal_paper_doi               10.1039/C7NJ03990E
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C34 H38 Cu2 N6 O2 S2, 2(C3 H7 N O), 2(H2 O)'
_chemical_formula_sum            'C40 H56 Cu2 N8 O6 S2'
_chemical_formula_weight         936.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-10-16 deposited with the CCDC.
2017-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_volume                     2153.05(12)
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_computing_molecular_graphics    DIAMOND
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_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_k_min       -9
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_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23622
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.822
_diffrn_reflns_theta_min         1.533
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    1.140
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_exptl_crystal_colour            'dark green'
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4551
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0243
_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^)+(0.0487P)^2^+0.4225P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0748
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3977
_reflns_number_total             4551
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj03990e2.cif
_cod_data_source_block           s137
_cod_depositor_comments
'Adding full bibliography for 7056808--7056809.cif.'
_cod_database_code               7056809
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.628
_shelx_estimated_absorpt_t_max   0.741
_shelx_res_checksum              45969