Novel sheet-like manganese(II) networks. Synthesis and structure of [Mn(bpe)(NCS)2(CH3OH)2] and [Mn(bpe)(NCS)2(CH3OH)2]·bpe [bpe = trans-1,2-bis(4-pyridyl)ethene]
De Munno, Giovanni; Armentano, Donatella; Poerio, Teresa; Julve, Miguel; Real, José Antonio; Journal of the Chemical Society, Dalton Transactions  (1999) 1813–; doi:10.1039/a900569b

data_7702373
_publ_section_title
;
 Novel sheet-like manganese(II) networks. Synthesis and structure of
 [Mn(bpe)(NCS)2(CH3OH)2] and [Mn(bpe)(NCS)2(CH3OH)2]&#x00B7;bpe
 [bpe&#x2005;=&#x2005;trans-1,2-bis(4-pyridyl)ethene]
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_journal_issue                   11
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1813
_journal_paper_doi               10.1039/a900569b
_journal_year                    1999
_chemical_compound_source        'chemical synthesis'
_chemical_formula_moiety         '[Mn(bpe)(NCS)2(CH3OH)2.bpe'
_chemical_formula_sum            'C28 H28 Mn N6 O2 S2'
_chemical_formula_weight         599.6
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.66(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.356(4)
_cell_length_b                   17.096(6)
_cell_length_c                   12.310(5)
_cell_measurement_radiation      'Mo K\a'
_cell_measurement_temperature    295
_cell_measurement_wavelength     0.710730
_cell_volume                     1548.1(12)
_computing_cell_refinement       'Siemens P3/V'
_computing_data_collection       'Siemens P3/V,(VMS vers 4.21/V, 1990)'
_computing_data_reduction
'Siemens SHELXTL-PLUS,(VMS vers 4.21/V , 1990)'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  'Siemens SHELXTL-PLUS and PARST'
_computing_structure_refinement  'Siemens SHELXTL-PLUS'
_computing_structure_solution    'Siemens SHELXTL-PLUS'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Siemens R3m/V diffractometer'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  'highly-oriented graphite crystal'
_diffrn_radiation_source         'fine-focus xray_tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.710730
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3360
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.5
_exptl_absorpt_coefficient_mu    5.9600
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             622
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.46
_refine_diff_density_min         -1.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.19
_refine_ls_hydrogen_treatment    '"riding model" with fixed isotropic U'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         1498
_refine_ls_R_factor_all          12.09
_refine_ls_R_factor_obs          7.01
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+ 0.0050*F^2^))'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         13.09
_refine_ls_wR_factor_obs         9.91
_reflns_number_observed          1498
_reflns_number_total             2742
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            900569b.txt
_cod_data_source_block           (2)
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value '1/(\s^2^(F)+
0.0050*F^2^))' was changed to 'calc'. A new data item
'_refine_ls_weighting_details' was created with the value set to 'w =
1/(\s^2^(F)+ 0.0050*F^2^))'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1544.9(12)
_cod_original_sg_symbol_H-M      'P 1 2/m 1'
_cod_database_code               7702373