{1,3-Bis(3,4,5-trimethoxybenzyl)-3,4,5,6-tetrahydropyrimidin-2-ylidene}chloro(η^4^-cycloocta-1,5-diene)rhodium(I)
Arslan, Hakan; VanDerveer, Don; Özdemir, İsmail; Demir, Serpil; Çetinkaya, Bekir; Acta Crystallographica Section E 63 (2007) m770–m771; doi:10.1107/S1600536807006794

data_2212708
_publ_section_title
{1,3-Bis(3,4,5-trimethoxybenzyl)-3,4,5,6-tetrahydropyrimidin-2-ylidene}chloro(\h^4^-cycloocta-1,5-diene)rhodium(I)
_journal_coeditor_code           TK2120
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m770
_journal_page_last               m771
_journal_paper_doi               10.1107/S1600536807006794
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Rh Cl (C8 H12) (C24 H32 N2 O6)]'
_chemical_formula_moiety         'C32 H44 Cl1 N2 O6 Rh1'
_chemical_formula_sum            'C32 H44 Cl N2 O6 Rh'
_chemical_formula_weight         691.053
_chemical_name_systematic
;
{1,3-Bis(3,4,5-trimethoxybenzyl)-3,4,5,6-tetrahydropyrimidin-2-
ylidene}chloro(\h^4^-cycloocta-1,5-diene)rhodium(I)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 97.57(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.175(2)
_cell_length_b                   22.289(4)
_cell_length_c                   13.947(3)
_cell_measurement_reflns_used    10832
_cell_measurement_temperature    188(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.22
_cell_volume                     3135.5(11)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2001)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      188(2)
_diffrn_detector_area_resol_mean 14.6199
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Rigaku Mercury CCD (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.152
_diffrn_reflns_av_sigmaI/netI    0.104
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25658
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Rigaku/MSC, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.83
_refine_diff_density_min         -0.55
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.10
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         5513
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.10
_refine_ls_R_factor_all          0.127
_refine_ls_R_factor_gt           0.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0758P)^2^+5.4242P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.161
_refine_ls_wR_factor_ref         0.182
_reflns_number_gt                3705
_reflns_number_total             5513
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2120.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C32 H44 Cl1 N2 O6 Rh1'
_cod_database_code               2212708
_cod_database_fobs_code          2212708