Aquachloro(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')(<i>p</i>-toluenesulfonato-κ<i>O</i>)copper(II)
Aller, Cristina; Castro, Jesús; Pérez-Lourido, Paulo; Labisbal, Elena; García-Vázquez, José Arturo; Acta Crystallographica Section C 58 (2002) m155–m157; doi:10.1107/S0108270102000458

data_2012582
_publ_section_title
Aquachloro(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')(<i>p</i>-toluenesulfonato-\k<i>O</i>)copper(II)
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m155
_journal_page_last               m157
_journal_paper_doi               10.1107/S0108270102000458
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Cu Cl (C7 H7 O3 S) (C12 H8 N2) (H2 O)]'
_chemical_formula_moiety         'C19 H17 Cl Cu N2 O4 S'
_chemical_formula_sum            'C19 H17 Cl Cu N2 O4 S'
_chemical_formula_weight         468.40
_chemical_name_systematic
;
aquochloro(1,10-phenanthroline-N,N')(4-methylphenylsulfonate-O)copper(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.773(2)
_cell_angle_beta                 78.629(2)
_cell_angle_gamma                77.153(2)
_cell_formula_units_Z            2
_cell_length_a                   7.0887(7)
_cell_length_b                   9.9723(9)
_cell_length_c                   14.4170(13)
_cell_measurement_reflns_used    3380
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.76
_cell_measurement_theta_min      2.47
_cell_volume                     971.90(16)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .948
_diffrn_measured_fraction_theta_max .948
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  .0359
_diffrn_reflns_av_sigmaI/netI    .0357
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5013
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    1.397
_exptl_absorpt_correction_T_max  .778
_exptl_absorpt_correction_T_min  .506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Siemens, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             478
_exptl_crystal_size_max          .55
_exptl_crystal_size_mid          .36
_exptl_crystal_size_min          .18
_refine_diff_density_max         1.094
_refine_diff_density_min         -.802
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          .0509
_refine_ls_R_factor_gt           .0468
_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^)+(0.0943P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .1227
_refine_ls_wR_factor_ref         .1259
_reflns_number_gt                2858
_reflns_number_total             3249
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1489.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2012582
_cod_database_fobs_code          2012582