Supramolecular structures of rhenium(I) complexes mediated by ligand planarity <i>via</i> the interplay of substituents
Mark-Lee, Wun Fui; Chong, Yan Yi; Kassim, Mohammad B.; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618010586

data_2021196
_publ_section_title
;
 Supramolecular structures of rhenium(I) complexes mediated by ligand
 planarity <i>via</i> the interplay of substituents
;
_journal_coeditor_code           YF3146
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618010586
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Re Cl (C17 H12 Cl N4 O3) (C O)3], C3 H6 O'
_chemical_formula_moiety         'C20 H12 Cl N4 O6 Re, C3 H6 O'
_chemical_formula_sum            'C23 H18 Cl N4 O7 Re'
_chemical_formula_weight         684.06
_chemical_name_systematic
'<i>fac</i>-Tricarbonylchlorido[1-(4-nitrocinnamoyl)-3-(pyridin-2-yl-\k<i>N</i>)pyrazole-\k<i>N</i>^2^]rhenium(I) acetone monosolvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                104.093(2)
_cell_angle_beta                 99.708(2)
_cell_angle_gamma                104.184(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9828(3)
_cell_length_b                   12.0719(4)
_cell_length_c                   14.4560(5)
_cell_measurement_reflns_used    6351
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.4
_cell_measurement_theta_min      3.0
_cell_volume                     1270.78(8)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), PLATON (Spek, 2009), OLEX2 (Dolomanov
<i>et al.</i>,  2009)
and
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL-2016/6 (Sheldrick, 2015)
;
_computing_structure_solution
;
SAINT (Bruker, 2016)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker PHOTON II CPAD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1804
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            59671
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.385
_diffrn_reflns_theta_min         2.995
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.936
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_correction_T_min  0.145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.294
_refine_diff_density_min         -1.819
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         6351
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0784P)^2^+2.9606P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1541
_reflns_number_gt                4505
_reflns_number_total             6351
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yf3146sup1.cif
_cod_data_source_block           II
_cod_database_code               2021196
_shelx_hkl_checksum              20132
_shelx_res_checksum              1341
_cod_database_fobs_code 2021196