Exploration and synthesis of condensed coordination networks with modified magnetic properties
Wöhlert, Susanne; Fink, Lothar; Schmidt, Martin; Näther, Christian; CrystEngComm 15 (2013) 945–; doi:10.1039/c2ce26617b

data_7209130
_publ_section_title
;
 Exploration and synthesis of condensed coordination networks with
 modified magnetic properties
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              945
_journal_paper_doi               10.1039/c2ce26617b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C12 H12 N6 Ni S2'
_chemical_formula_weight         363.09
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 124.6427(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.33206(42)
_cell_length_b                   9.39332(22)
_cell_length_c                   11.28370(27)
_cell_measurement_temperature    300
_cell_volume                     1598.56(7)
_computing_cell_refinement       'DASH (David <i> et al.</i> , 2004)'
_computing_data_collection       'STOE WINXPOW (STOE & Cie GmbH, 2004)'
_computing_data_reduction        'DASH (David <i>et al.</i>, 2004)'
_computing_molecular_graphics    'MERCURY (Macrea <i>et al.</i>)'
_computing_structure_refinement  'TOPAS (Coelho, 2007)'
_computing_structure_solution    'DASH (David <i>et al.</i>, 2004)'
_diffrn_ambient_temperature      300
_diffrn_detector_type            'lin psd'
_diffrn_measurement_device_type  'STOE Stadi-P'
_diffrn_radiation_monochromator  'primary focussing, Ge 111'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_F_000             744.0
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        120
_pd_meas_2theta_range_min        2
_pd_meas_number_of_points        11801
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        120
_pd_proc_2theta_range_min        2
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     'modified Thompson-Cox-Hastings pseudo-Voigt'
_pd_proc_ls_prof_R_factor        0.002673
_pd_proc_ls_prof_wR_expected     0.002343
_pd_proc_ls_prof_wR_factor       0.003543
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.512
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    4
_refine_ls_number_parameters     147
_refine_ls_number_restraints     82
_refine_ls_weighting_details     w=1/\s(Y~obs~)^2^
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            c2ce26617b.txt
_cod_data_source_block           woe2145
_cod_depositor_comments
;
 Removing the '_space_group' data item since it was not found in the core CIF
 dictionary and the same information was already provided in the official
 space group data items. No information was lost by removing this data item.

 Antanas Vaitkus,
 2017-03-06
;
_cod_original_cell_volume        1598.564(75)
_cod_original_sg_symbol_H-M      P121/n1
_cod_original_formula_sum        C12H12N6Ni1S2
_cod_database_code               7209130