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_7702372
_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'
_chemical_formula_sum            'C16 H18 Mn N4 O2 S2'
_chemical_formula_weight         417.4
_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                 91.71(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.382(4)
_cell_length_b                   13.482(7)
_cell_length_c                   14.038(4)
_cell_measurement_radiation      'Mo K\a'
_cell_measurement_temperature    295
_cell_measurement_wavelength     0.710730
_cell_volume                     1964.9(14)
_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       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7714
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.5
_exptl_absorpt_coefficient_mu    9.0073
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.68
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.04
_refine_ls_hydrogen_treatment    '"riding model" with fixed isotropic U'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         954
_refine_ls_R_factor_all          24.80
_refine_ls_R_factor_obs          8.61
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+ 0.0007*F^2^))'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         17.57
_refine_ls_wR_factor_obs         10.33
_reflns_number_observed          954
_reflns_number_total             3479
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            900569b.txt
_cod_data_source_block           (1)
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value '1/(\s^2^(F)+
0.0007*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)+ 0.0007*F^2^))'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1964.0(14)
_cod_original_sg_symbol_H-M      'P 1 2/m 1'
_cod_database_code               7702372