Molecular, 1D, and 2D Systems Built from Phenylcyanamido Ligands. Syntheses, Crystal Structures, and Characterization of Their Magnetic Properties
Albert Escuer; Núria Sanz; Ramon Vicente; Franz A. Mautner; Inorganic Chemistry 42 (2003) 541–551; doi:10.1021/ic025931l

data_4312970
_publ_section_title
;
 Molecular, 1D, and 2D Systems Built from Phenylcyanamido Ligands.
 Syntheses, Crystal Structures, and Characterization of Their Magnetic
 Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              541
_journal_page_last               551
_journal_paper_doi               10.1021/ic025931l
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C24 H16 F2 Mn N6'
_chemical_formula_weight         481.37
_chemical_name_common            '[Mn(4,4-bipy)(3-F-phenyl-NCN)2]n'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 103.35(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.276(9)
_cell_length_b                   11.599(6)
_cell_length_c                   10.646(6)
_cell_measurement_reflns_used    31
_cell_measurement_temperature    88(2)
_cell_measurement_theta_max      14.8
_cell_measurement_theta_min      4.9
_cell_volume                     2075.6(19)
_computing_molecular_graphics    'SHELXTL/PC v.5.03 (Siemens Ind. Aut.)'
_computing_publication_material  'SHELXTL/PC v.5.03 (Siemens Ind. Aut.)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      88(2)
_diffrn_measurement_device       'mod. STOE 4-circle diffractometer'
_diffrn_measurement_method       'Omega-scan; delta Omega: 1.15 deg.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2897
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        6
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  '1 h'
_diffrn_standards_number         '3   (-2 0 2; -2 -2 0; -4 0 2)'
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_description       prism
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.286
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.089
_refine_ls_goodness_of_fit_obs   1.080
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         2516
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.092
_refine_ls_restrained_S_obs      1.080
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_obs          0.0473
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0604P)^2^+4.8547P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1295
_refine_ls_wR_factor_obs         0.1215
_reflns_number_observed          2294
_reflns_number_total             2517
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic025931l_s1_5.cif
_cod_data_source_block           ns217m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0604P)^2^+4.8547P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0604P)^2^+4.8547P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4312970