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_7009596
_publ_section_title
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 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            'C19 H13 Mn N9 O'
_chemical_formula_weight         438.32
_chemical_name_common            '[Mn(terpy)(N(CN)2)(H2O)](N(CN)2)'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                78.16(3)
_cell_angle_beta                 79.73(3)
_cell_angle_gamma                81.80(2)
_cell_formula_units_Z            2
_cell_length_a                   7.574(2)
_cell_length_b                   8.795(3)
_cell_length_c                   14.948(6)
_cell_measurement_reflns_used    33
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      15.6
_cell_measurement_theta_min      14.9
_cell_volume                     953.1(6)
_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: 1.25 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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4419
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.75
_diffrn_standards_decay_%        5
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  '1 h'
_diffrn_standards_number         '2  (0 0 4; 1 0 2)'
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_type   'none (mu.x = 0.24)'
_exptl_crystal_colour            'transparent yellow'
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_meas      1.53(3)
_exptl_crystal_density_method    'suspension method'
_exptl_crystal_description       prism
_exptl_crystal_F_000             446
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.073
_refine_ls_goodness_of_fit_obs   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         3896
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      2.086
_refine_ls_restrained_S_obs      1.079
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_obs          0.0372
_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^)+(0.0447P)^2^+0.2601P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1933
_refine_ls_wR_factor_obs         0.0947
_reflns_number_observed          3568
_reflns_number_total             3950
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b002214o.txt
_cod_data_source_block           ac01a1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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^)+(0.0447P)^2^+0.2601P] 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^)+(0.0447P)^2^+0.2601P] 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      P-1
_cod_database_code               7009596