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_4312966
_publ_section_title
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 Molecular, 1D, and 2D Systems Built from Phenylcyanamido Ligands.
 Syntheses, Crystal Structures, and Characterization of Their Magnetic
 Properties
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_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            'C38 H30 Cl2 Mn N6 O4'
_chemical_formula_weight         760.52
_chemical_name_common            '[Mn(4-Bzpy)2(3-Cl-C6H4-NCN)2(H2O)2]'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 93.00(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.630(3)
_cell_length_b                   12.559(5)
_cell_length_c                   18.886(7)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      9.4
_cell_volume                     1807.3(12)
_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      300(2)
_diffrn_measurement_device       'mod. STOE 4-circle diffractometer'
_diffrn_measurement_method       'Omega_scan; delta Omega: 1.20 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  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3831
_diffrn_reflns_theta_max         25.94
_diffrn_reflns_theta_min         3.13
_diffrn_standards_decay_%        6
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  '1 h'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_description       prism
_exptl_crystal_F_000             782
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.077
_refine_ls_goodness_of_fit_obs   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3158
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.144
_refine_ls_restrained_S_obs      1.117
_refine_ls_R_factor_all          0.0719
_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^)+(0.0371P)^2^+0.7068P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1196
_refine_ls_wR_factor_obs         0.1001
_reflns_number_observed          2411
_reflns_number_total             3207
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic025931l_s1_1.cif
_cod_data_source_block           aens2b
_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^)+(0.0371P)^2^+0.7068P] 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^)+(0.0371P)^2^+0.7068P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4312966