Aqua(η^4^-1,5-cyclooctadiene)[1-(2-methoxyethoxymethyl)-3,5-dimethylpyrazole]rhodium(I) tetrafluoroborate
Boixassa, Anna; Mathieu, Rene; Lugan, Noël; Pons, Josefina; Ros, Josep; Acta Crystallographica Section E 59 (2003) m658–m660; doi:10.1107/S1600536803016155

data_2202929
_publ_section_title
;Aqua(\h^4^-1,5-cyclooctadiene)[1-(2-methoxyethoxymethyl)-3,5-dimethylpyrazole]rhodium(I)
 tetrafluoroborate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m658
_journal_page_last               m660
_journal_paper_doi               10.1107/S1600536803016155
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Rh (C8 H12) (C9 H16 N2 O2) (H2 O)] (B F4)'
_chemical_formula_moiety         'C17 H30 N2 O3 Rh, B F4'
_chemical_formula_sum            'C17 H30 B F4 N2 O3 Rh'
_chemical_formula_weight         500.15
_chemical_name_systematic
;
Aqua(\h^4^--1,5-cyclooctadiene)[1-(2-methoxyethoxymethyl)-
3,5-dimethylpyrazole]rhodium(I) tetrafluoroborate
;
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 102.368(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0023(10)
_cell_length_b                   23.2203(17)
_cell_length_c                   9.2977(10)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.1
_cell_measurement_theta_min      2.1
_cell_volume                     2109.3(4)
_computing_cell_refinement       IPDS
_computing_data_collection       'IPDS (Stoe & Cie, 2000)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1996)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.97
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16245
_diffrn_reflns_theta_full        26.1
_diffrn_reflns_theta_max         26.1
_diffrn_reflns_theta_min         2.1
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
(Parkin, S. et al. 1995)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.90
_refine_diff_density_min         -0.68
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.99
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         4070
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.99
_refine_ls_R_factor_all          0.048
_refine_ls_R_factor_gt           0.043
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0689P)^2^+4.0982P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.113
_refine_ls_wR_factor_ref         0.117
_reflns_number_gt                3630
_reflns_number_total             4070
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk6126.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2202929
_cod_database_fobs_code          2202929