Synthesis, structures, magnetic, and theoretical investigations of layered Co and Ni thiocyanate coordination polymers.
Suckert, Stefan; Rams, Michał; Böhme, Michael; Germann, Luzia S.; Dinnebier, Robert E.; Plass, Winfried; Werner, Julia; Näther, Christian; Dalton transactions (Cambridge, England : 2003) 45 (2016) 18190–18201; doi:10.1039/c6dt03752f

data_7041007
_publ_section_title
;
 Synthesis, structures, magnetic, and theoretical investigations of
 layered Co and Ni thiocyanate coordination polymers.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18190
_journal_page_last               18201
_journal_paper_doi               10.1039/c6dt03752f
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C18 H18 N4 Ni O4 S2'
_chemical_formula_sum            'C18 H18 N4 Ni O4 S2'
_chemical_formula_weight         477.19
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-09-27 deposited with the CCDC.
2016-10-24 downloaded from the CCDC.
;
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_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_point_group_measured_fraction_full 0.997
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_exptl_crystal_colour            green
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_exptl_crystal_description       block
_exptl_crystal_F_000             984
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_refine_ls_extinction_coef       0.0048(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_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^)+(0.0456P)^2^+1.7354P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                3878
_reflns_number_total             4603
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt03752f2.cif
_cod_data_source_block           jw1783neu
_cod_depositor_comments
'Adding full bibliography for 7041006--7041007.cif.'
_cod_original_cell_volume        2064.03(18)
_cod_database_code               7041007
_shelxl_version_number           2014-3
_shelx_res_checksum              56301