Two new one-dimensional systems with end-to-end single dicyanamide bridges between manganese(II) centres: structural and magnetic properties
Claramunt, Albert; Escuer, Albert; Mautner, Franz A.; Sanz, Núria; Vicente, Ramon; Journal of the Chemical Society, Dalton Transactions  (2000) 2627–; doi:10.1039/b002214o

data_7009595
_publ_section_title
;
 Two new one-dimensional systems with end-to-end single dicyanamide
 bridges between manganese(II) centres: structural and magnetic
 properties
;
_journal_issue                   15
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2627
_journal_paper_doi               10.1039/b002214o
_journal_year                    2000
_chemical_formula_sum            'C17 H11 Mn N7 O3'
_chemical_formula_weight         416.27
_chemical_name_common            '[Mn(terpy)(N(CN)2)(NO3)]n'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.05(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.825(3)
_cell_length_b                   13.928(4)
_cell_length_c                   14.650(4)
_cell_measurement_reflns_used    53
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      11.8
_cell_measurement_theta_min      5.4
_cell_volume                     1790.7(9)
_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      298(2)
_diffrn_measurement_device       'mod. STOE 4-circle diffractometer'
_diffrn_measurement_method       'Omega-scan; delta Omega: 1.25 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  0.0763
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4467
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.80
_diffrn_standards_decay_%        6
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  '1 h'
_diffrn_standards_number         '3  (-2 -1 6; 0 -2 -16; -2 -2 0)'
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_type   'none  (mu.x = 0.24)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_meas      1.53(3)
_exptl_crystal_density_method    'suspension method'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.060
_refine_ls_goodness_of_fit_obs   1.085
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3660
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_restrained_S_obs      1.085
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_obs          0.0553
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0904P)^2^+0.1193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1712
_refine_ls_wR_factor_obs         0.1436
_reflns_number_observed          2760
_reflns_number_total             3718
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b002214o.txt
_cod_data_source_block           ns168a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0904P)^2^+0.1193P] 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^)+(0.0904P)^2^+0.1193P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7009595