<i>trans</i>-Aquacarbonylbis(triphenylarsine)rhodium(I) Tetrafluoroborate Dichloromethane Solvate (1/1)
Hursthouse, M. B.; Malik, K. M. A.; Evans, E. W.; Howlader, M. B. H.; Atlay, M. T.; Acta Crystallographica Section C 51 (1995) 1782–1784; doi:10.1107/S0108270195004082

data_2003874
_publ_section_title
;
 <i>trans</i>-Aquacarbonylbis(triphenylarsine)rhodium(I)
 Tetrafluoroborate Dichloromethane Solvate (1/1)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1782
_journal_page_last               1784
_journal_paper_doi               10.1107/S0108270195004082
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         '[C~37~H~32~AsO~2~Rh]^+^BF~4~^-^.CH~2~Cl~2~'
_chemical_formula_sum            'C38 H34 As2 B Cl2 F4 O2 Rh'
_chemical_formula_weight         933.11
_chemical_name_systematic
;
aquacarbonylbis(triphenylarsine)rhodium(I)
tetrafluoroborate dichloromethane (1/1)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_method           SHELXL-93
_cell_angle_alpha                87.970(10)
_cell_angle_beta                 67.360(10)
_cell_angle_gamma                80.190(10)
_cell_formula_units_Z            2
_cell_length_a                   12.0690(10)
_cell_length_b                   12.600(2)
_cell_length_c                   13.556(2)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      30.11
_cell_measurement_theta_min      2.26
_cell_volume                     1873.7(5)
_computing_cell_refinement       'REFINE MADNES'
_computing_data_collection
'MADONL MADNES (Plugrath & Messerschmidt, 1989)'
_computing_data_reduction        'ABSURD MADNES'
_computing_molecular_graphics    'SNOOPI (Davies, 1983)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device
;FAST area detector with rotating anode generator (Darr, Drake, Hursthouse &
Malik, 1993)
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0357
_diffrn_reflns_av_sigmaI/netI    0.2701
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -016
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -012
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -016
_diffrn_reflns_number            9155
_diffrn_reflns_theta_max         30.11
_diffrn_reflns_theta_min         2.26
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.328
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             928
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .10
_refine_diff_density_max         .670
_refine_diff_density_min         -0.560
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   .341
_refine_ls_goodness_of_fit_obs   .302
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         8208
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.341
_refine_ls_restrained_S_obs      0.302
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_obs          .0287
_refine_ls_shift/esd_max         -0.325
_refine_ls_shift/esd_mean        0.020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1209
_refine_ls_wR_factor_obs         .0724
_reflns_number_observed          3677
_reflns_number_total             8208
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            bm1007.cif
_cod_data_source_block           93src040
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1873.8(4)
_cod_database_code               2003874