Mononuclear Indium and Gallium Tetrachlorocatecholate Complexes
Lawson, Yvonne G.; Norman, Nicholas C.; Orpen, A. Guy; Quayle, Michael J.; Acta Crystallographica Section C 53 (1997) 1805–1809; doi:10.1107/S0108270197010901

data_2006763
_publ_section_title
;
 Mononuclear Indium and Gallium Tetrachlorocatecholate Complexes
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1805
_journal_page_last               1809
_journal_paper_doi               10.1107/S0108270197010901
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[In Cl (C6 Cl4 O2) (C5 H5 N1)], 2C4 H10 O'
_chemical_formula_moiety         'C29 H35 Cl5 In N3 O4'
_chemical_formula_structural     'In Cl py~2~ O~2~C~6~Cl~4~'
_chemical_formula_sum            'C29 H35 Cl5 In N3 O4'
_chemical_formula_weight         781.67
_chemical_name_systematic
;
Tetrachlorocatecholatochlorotripyridyl indium(III) diethylether solvate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   16.876(3)
_cell_length_b                   14.756(2)
_cell_length_c                   13.541(2)
_cell_measurement_reflns_used    192
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      5
_cell_volume                     3372.0(9)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 60
_diffrn_measured_fraction_theta_max 99.6
_diffrn_measurement_device       'Siemens SMART area detector'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15255
_diffrn_reflns_theta_full        49.42
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    1.134
_exptl_absorpt_correction_T_max  0.354
_exptl_absorpt_correction_T_min  0.295
_exptl_absorpt_correction_type
'empirical, pseudo-azimuthal scan (SHELXTL; Sheldrick, 1995)'
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.62
_refine_diff_density_min         -0.72
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.169
_refine_ls_goodness_of_fit_obs   1.167
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3092
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.178
_refine_ls_restrained_S_obs      1.167
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_obs          .0456
_refine_ls_shift/esd_max         -0.014
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0476P)^2^+8.18P] where P=[Max(Fo^2^,0)+2Fc^2^]/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1213
_refine_ls_wR_factor_obs         .1062
_reflns_number_observed          2459
_reflns_number_total             3095
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bm1155.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0476P)^2^+8.18P] where P=[Max(Fo^2^,0)+2Fc^2^]/3'
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^)+(0.0476P)^2^+8.18P] where P=[Max(Fo^2^,0)+2Fc^2^]/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3372.2(8)
_cod_database_code               2006763