Crystal structures of two polymorphs for fac-bromidotricarbonyl[4-(4-methoxyphenyl)-2-(pyridin-2-yl)thiazole-κ2 N,N′]rhenium(I)
Matsuda, Yuki; Nakamura, Ryota; Ozawa, Yoshiki; Abe, Masaaki; Acta Crystallographica Section E Crystallographic Communications 80 (2024) –; doi:10.1107/S2056989024010727

data_2023317
_publ_section_title
;
 Crystal structures of two polymorphs for
 fac-bromidotricarbonyl[4-(4-methoxyphenyl)-2-(pyridin-2-yl)thiazole-\k2
 N,N&#x2032;]rhenium(I)
;
_journal_issue                   12
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989024010727
_journal_volume                  80
_journal_year                    2024
_chemical_compound_source        'synthesis as described'
_chemical_formula_iupac          '[Re Br (C15 H12 N2 O1 S) (C O)3]'
_chemical_formula_moiety         'C18 H12 Br N2 O4 Re S'
_chemical_formula_sum            'C18 H12 Br N2 O4 Re S'
_chemical_formula_weight         618.47
_chemical_name_systematic
<i>fac</i>-Bromidotricarbonyl[4-(4-methoxyphenyl)-2-(pyridin-2-yl)thiazole-\k^2^<i>N</i>,<i>N</i>']rhenium(I)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.2169(3)
_cell_length_b                   11.2764(2)
_cell_length_c                   25.8716(5)
_cell_measurement_reflns_used    52848
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.96
_cell_measurement_theta_min      1.73
_cell_volume                     3855.88(13)
_computing_cell_refinement
;
Rapid-Auto (Rigaku, 2006)
;
_computing_data_collection
;
Rapid-Auto (Rigaku, 2006)
;
_computing_data_reduction
;
Rapid-Auto (Rigaku, 2006), SORTAV (Blessing, 1995)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020)
;
_computing_publication_material
;
WinGX publication routines (Farrugia, 2012)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'curved image-plate'
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'fixed-\C diffractometer'
_diffrn_measurement_device_type  'Rigaku R-Axis Rapid'
_diffrn_measurement_method       '\w oscillation scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            69569
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.964
_diffrn_reflns_theta_min         2.374
_diffrn_source                   'sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.51
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.3181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
ABSCOR (Higashi, 1995)
;
_exptl_crystal_colour            'vivid orange'
_exptl_crystal_density_diffrn    2.131
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pillar
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.381
_refine_diff_density_min         -0.495
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.487(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     488
_refine_ls_number_reflns         11206
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0351P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0654
_reflns_number_gt                9179
_reflns_number_total             11206
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp2014.cif
_cod_data_source_block           polymorph-_b
_cod_database_code               2023317
_shelx_estimated_absorpt_t_min   0.068
_shelx_estimated_absorpt_t_max   0.483
_shelx_hkl_checksum              77117
_shelx_res_checksum              62988