C-C coupling formation using nitron complexes.
Sevim, Mehmet; Kavukcu, Serdar Batıkan; Kınal, Armağan; Şahin, Onur; Türkmen, Hayati; Dalton transactions (Cambridge, England : 2003) 49 (2020) 16903–16915; doi:10.1039/d0dt02937h

data_7705889
_publ_section_title
;
 C-C coupling formation using nitron complexes.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16903
_journal_page_last               16915
_journal_paper_doi               10.1039/d0dt02937h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C30 H30 Cl N4 Rh, 1/3(C H2 Cl2) '
_chemical_formula_sum            'C30.33333 H30.66667 Cl1.66667 N4 Rh'
_chemical_formula_weight         613.25
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2020-10-27 deposited with the CCDC.	2020-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                69.077(3)
_cell_angle_beta                 83.636(4)
_cell_angle_gamma                88.592(3)
_cell_formula_units_Z            6
_cell_length_a                   13.6235(10)
_cell_length_b                   15.9331(13)
_cell_length_c                   21.3560(18)
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    296
_cell_measurement_theta_max      26.54
_cell_measurement_theta_min      2.93
_cell_volume                     4302.7(6)
_computing_cell_refinement       'SAINT(Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Mercury (Macrae, 2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0997
_diffrn_reflns_av_unetI/netI     0.1123
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            62298
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.892
_exptl_absorpt_coefficient_mu    0.776
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       block
_exptl_crystal_F_000             1884
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.394
_refine_diff_density_min         -3.001
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1006
_refine_ls_number_reflns         15757
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.1555
_refine_ls_R_factor_gt           0.1000
_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^)+(0.0421P)^2^+71.8924P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2201
_refine_ls_wR_factor_ref         0.2431
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9909
_reflns_number_total             15757
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02937h2.cif
_cod_data_source_block           shelx_CCDC3
_cod_depositor_comments
;

2024-10-08
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C91 H92 Cl5 N12 Rh3'
_cod_original_formula_weight         1839.74
_cod_original_formula_moiety         '3(C30 H30 Cl N4 Rh), C H2 Cl2 '
_cod_original_formula_units_Z            2
_cod_database_code               7705889
_shelxl_version_number           2013-4
_shelx_res_checksum              61196