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_7041006
_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         'C34 H36 N6 Ni O8 S2'
_chemical_formula_sum            'C34 H36 N6 Ni O8 S2'
_chemical_formula_weight         779.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.618(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.0327(3)
_cell_length_b                   14.2185(3)
_cell_length_c                   11.9259(4)
_cell_measurement_reflns_used    27836
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.350
_cell_measurement_theta_min      1.716
_cell_volume                     1861.81(9)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27836
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.350
_diffrn_reflns_theta_min         1.716
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Shape and X-Red 32 (STOE, 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       block
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.1510
_exptl_crystal_size_mid          0.0856
_exptl_crystal_size_min          0.053
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details
;
 Flack x determined using 3405 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         8365
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0305
_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^)+(0.0431P)^2^+0.0897P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0767
_reflns_Friedel_coverage         0.919
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                7689
_reflns_number_total             8365
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt03752f2.cif
_cod_data_source_block           ss1892fneu
_cod_depositor_comments
'Adding full bibliography for 7041006--7041007.cif.'
_cod_database_code               7041006
_shelxl_version_number           2014-3
_shelx_res_checksum              80806