(Pyridino-15-crown-5-κ^5^<i>N</i>,<i>O</i>,<i>O</i>',<i>O</i>'',<i>O</i>''')bis(thiocyanato-κ<i>N</i>)manganese(II)
Li, Chengjuan; Feng, Zejing; Li, Dacheng; Wang, Daqi; Acta Crystallographica Section E 64 (2008) m557–; doi:10.1107/S160053680800679X

data_2217998
_publ_section_title
(Pyridino-15-crown-5-\k^5^<i>N</i>,<i>O</i>,<i>O</i>',<i>O</i>'',<i>O</i>''')bis(thiocyanato-\k<i>N</i>)manganese(II)
_journal_coeditor_code           RN2037
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m557
_journal_paper_doi               10.1107/S160053680800679X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Mn (N C S)2 (C13 H19 N O4)]'
_chemical_formula_moiety         'C15 H19 Mn N3 O4 S2'
_chemical_formula_sum            'C15 H19 Mn N3 O4 S2'
_chemical_formula_weight         424.39
_chemical_name_common
;
(Pyridino-15-crown-5-\k^5^N,O,O',O'',O''')bis(thiocyanato-\kN)manganese(II)
;
_chemical_name_systematic
;
[3,6,9,12-tetraoxa-18-azabicyclo[12.3.1]octacosa-
14(18),15,17-triene-\k^5^N,O,O',O'',O''']bis(thiocyanato-\kN)manganese(II)
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.667(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.211(5)
_cell_length_b                   15.789(5)
_cell_length_c                   7.868(2)
_cell_measurement_reflns_used    2838
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.458
_cell_measurement_theta_min      2.58
_cell_volume                     1868.1(10)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9681
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_T_max  0.7563
_exptl_absorpt_correction_T_min  0.6900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.475
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3294
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0368P)^2^+2.3622P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.1127
_reflns_number_gt                2266
_reflns_number_total             3294
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rn2037.cif
_cod_data_source_block           I
_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:

'_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1868.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2217998
_cod_database_fobs_code          2217998