Dicyclohexylammonium 2,4-dichlorophenoxyacetate and (2,4-dichlorophenoxyacetato-<i>O</i>,<i>O</i>')bis(triphenylphosphine-<i>P</i>)silver(I)
Subramanian, Ramis Rao; Anandan, Shanmuga S.; Kwek, Kuan Hiang; Low, Kum Sang; Shanmuga Sundara Raj, S.; Fun, Hoong-Kun; Razak, Ibrahim Abdul; Hanna, John V.; Ng, Seik Weng; Acta Crystallographica Section C 56 (2000) e292–e294; doi:10.1107/S0108270100007903

data_2011170
_publ_section_title
;Dicyclohexylammonium 2,4-dichlorophenoxyacetate and
 (2,4-dichlorophenoxyacetato-<i>O</i>,<i>O</i>')bis(triphenylphosphine-<i>P</i>)silver(I)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e292
_journal_page_last               e294
_journal_paper_doi               10.1107/S0108270100007903
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'C12 H24 N 1+, C8 H5 O3 Cl2 1-'
_chemical_formula_moiety         'C12 H24 N 1+, C8 H5 O3 Cl2 1-'
_chemical_formula_sum            'C20 H29 Cl2 N O3'
_chemical_formula_weight         402.34
_chemical_name_systematic
;
 Dicyclohexylammonium) 2,4-dichlorophenoxyacetate
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.2960(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.38470(10)
_cell_length_b                   18.2966(3)
_cell_length_c                   8.97800(10)
_cell_measurement_reflns_used    6107
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.73
_cell_volume                     2120.78(5)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device_type  'Siemens CCD area-detector'
_diffrn_measurement_method       w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .059
_diffrn_reflns_av_sigmaI/netI    .0592
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11531
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.73
_diffrn_standards_decay_%        0
_diffrn_standards_number         '50 standard frames at start and end'
_exptl_absorpt_coefficient_mu    .325
_exptl_absorpt_correction_T_max  .915
_exptl_absorpt_correction_T_min  .860
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             856
_exptl_crystal_size_max          .48
_exptl_crystal_size_mid          .42
_exptl_crystal_size_min          .28
_refine_diff_density_max         .373
_refine_diff_density_min         -.435
_refine_ls_extinction_coef       .014(2)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3737
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          .090
_refine_ls_R_factor_gt           .063
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0975P)^2^+0.5146P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .198
_reflns_number_gt                2447
_reflns_number_total             3737
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0322.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_cell_volume        2120.78(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011170
_cod_database_fobs_code          2011170