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_2023316
_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      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_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                 96.645(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7442(6)
_cell_length_b                   10.6851(6)
_cell_length_c                   14.4027(6)
_cell_measurement_reflns_used    18153
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.96
_cell_measurement_theta_min      2.27
_cell_volume                     1948.08(17)
_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 0.996
_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  0.0353
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22185
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.995
_diffrn_reflns_theta_min         2.379
_diffrn_source                   'sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.422
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.3732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            'bright yellowish orange'
_exptl_crystal_density_diffrn    2.109
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomboid
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.26
_refine_diff_density_max         2.318
_refine_diff_density_min         -0.597
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     244
_refine_ls_number_reflns         5657
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0414P)^2^+0.8663P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0786
_reflns_number_gt                4722
_reflns_number_total             5657
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp2014.cif
_cod_data_source_block           polymorph-_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2023316
_shelx_estimated_absorpt_t_min   0.107
_shelx_estimated_absorpt_t_max   0.218
_shelx_hkl_checksum              26294
_shelx_res_checksum              95567