[(η^6^-C~6~H~3~Me~3~)Ru(<small>L</small>-Ala)Cl]
Carter, L.C.; Davies, D.L.; Duffy, K.T.; Fawcett, J.; Russell, D.R.; Acta Crystallographica Section C 50 (1994) 1559–1561; doi:10.1107/S0108270194006220

data_2010115
_publ_section_title
;
 [(\h^6^-C~6~H~3~Me~3~)Ru(<small>L</small>-Ala)Cl]
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1559
_journal_page_last               1561
_journal_paper_doi               10.1107/S0108270194006220
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C12 H18 Cl N O2 Ru'
_chemical_formula_weight         344.8
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 109.50(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.052(5)
_cell_length_b                   17.349(8)
_cell_length_c                   8.518(5)
_cell_measurement_reflns_used    393
_cell_measurement_temperature    293
_cell_measurement_theta_max      14.84
_cell_measurement_theta_min      6.68
_cell_volume                     1400.3(15)
_diffrn_measurement_device       'Stoe STADI-2'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3092
_diffrn_reflns_theta_max         27
_diffrn_standards_decay_%        non
_diffrn_standards_interval_count 50
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    1.17
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.63
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.17
_refine_diff_density_min         -1.82
_refine_ls_goodness_of_fit_obs   XX
_refine_ls_number_parameters     358
_refine_ls_number_reflns         2769
_refine_ls_R_factor_obs          0.0492
_refine_ls_shift/esd_max         0.701
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.00046F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0522
_reflns_number_observed          2769
_reflns_number_total             3082
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            mu1096.cif
_cod_data_source_block           mu1096_structure_1_of_1
_cod_depositor_comments
;
 Adding _atom_site_type_symbol label and values.

 Antanas Vaitkus
 2013-04-03

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.00046F^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^(F) +
0.00046F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1400(2)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C12 H18 Cl1 N1 O2 Ru1'
_cod_database_code               2010115