Solvent control in the synthesis of [Mn(NCS)2(bpe)2(H2O)2] and [Mn(NCS)2(bpe)1.5(CH3OH)]n (bpe = 1,2-bis(4-pyridyl)ethene): structural analysis and magnetic properties
Barandika, M. Gotzone; Hernández-Pino, Margarita L.; Urtiaga, M. Karmele; Cortés, Roberto; Lezama, Luis; Arriortua, M. Isabel; Rojo, Teófilo; Journal of the Chemical Society, Dalton Transactions  (2000) 1469–; doi:10.1039/b000808g

data_7009414
_publ_section_title
;
 Solvent control in the synthesis of [Mn(NCS)2(bpe)2(H2O)2] and
 [Mn(NCS)2(bpe)1.5(CH3OH)]n
 (bpe&#x2005;=&#x2005;1,2-bis(4-pyridyl)ethene): structural analysis
 and magnetic properties
;
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1469
_journal_paper_doi               10.1039/b000808g
_journal_year                    2000
_chemical_formula_sum            'C26 H24 Mn N6 O2 S2'
_chemical_formula_weight         571.57
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 96.86(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.432(4)
_cell_length_b                   12.851(5)
_cell_length_c                   21.164(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2817.0(17)
_computing_cell_refinement       'Enraf-Nonius CAD-4'
_computing_data_collection       'Enraf-Nonius CAD-4'
_computing_data_reduction        'Xtal 3.2 (Hall, Flack & Stewart, 1992)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997b)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            8593
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         1.86
_diffrn_standards_interval_count 200
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.650
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_F_000             1180
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.087
_refine_ls_goodness_of_fit_obs   1.126
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         8156
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.166
_refine_ls_restrained_S_obs      1.126
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_obs          0.0429
_refine_ls_shift/esd_max         1.186
_refine_ls_shift/esd_mean        0.161
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0709P)^2^+0.3049P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1403
_refine_ls_wR_factor_obs         0.1144
_reflns_number_observed          5892
_reflns_number_total             8184
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b000808g.txt
_cod_data_source_block           mnmar
_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^)+(0.0709P)^2^+0.3049P] 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^)+(0.0709P)^2^+0.3049P] 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 21/c'
_cod_database_code               7009414