Crystal structure of a second polymorph of tricarbonyl(<i>N</i>-methylpyridine-2-carboxamide-κ^2^<i>N</i>^1^,<i>O</i>)(thiocyanato-κ<i>N</i>)rhenium(I)
Lyczko, Krzysztof; Acta Crystallographica Section E 72 (2016) 1386–1389; doi:10.1107/S205698901601389X

data_2241832
_publ_section_title
;
 Crystal structure of a second polymorph of
 tricarbonyl(<i>N</i>-methylpyridine-2-carboxamide-\k^2^<i>N</i>^1^,<i>O</i>)(thiocyanato-\k<i>N</i>)rhenium(I)
;
_journal_coeditor_code           WM5320
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1386
_journal_page_last               1389
_journal_paper_doi               10.1107/S205698901601389X
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Re (N C S) (C7 H8 N2 O) (C O)3]'
_chemical_formula_moiety         'C11 H8 N3 O4 Re S'
_chemical_formula_sum            'C11 H8 N3 O4 Re S'
_chemical_formula_weight         464.46
_chemical_name_systematic
Tricarbonyl(<i>N</i>-methylpyridine-2-carboxamide-\k^2^<i>N</i>^1^,<i>O</i>)(thiocyanato-\k<i>N</i>)rhenium(I)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 99.2840(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.34560(10)
_cell_length_b                   13.32410(10)
_cell_length_c                   12.70110(10)
_cell_measurement_reflns_used    49644
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.2540
_cell_measurement_theta_min      3.0480
_cell_volume                     1393.83(2)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0131
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Agilent SuperNova Dual Source diffractometer with an Eos detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            77774
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.993
_diffrn_reflns_theta_min         2.908
_exptl_absorpt_coefficient_mu    8.883
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Agilent, 2014)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.213
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.510
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         4060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0115
_refine_ls_R_factor_gt           0.0107
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0082P)^2^+0.8572P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0248
_refine_ls_wR_factor_ref         0.0251
_reflns_number_gt                3921
_reflns_number_total             4060
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5320sup1.cif
_cod_data_source_block           I
_cod_database_code               2241832
_shelx_hkl_checksum              9972
_shelx_res_checksum              76361
_cod_database_fobs_code 2241832