Crystal structure of aquachloro(1,10-phenanthroline-k2N,N')-(4-acetylaminobenzoato-kO)copper(II) sesquihydrate, Cu(H2O)(C12H8N2)(C9H8O3N)Cl · 1.5H2O, at 113 K
Yun-Fei Kuang; Chang-Hong Li; Wei Li; Ying-Qun Yang; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 431–; doi:

data_8102755
_publ_section_title
;
 Crystal structure of
 aquachloro(1,10-phenanthroline-k2N,N')-(4-acetylaminobenzoato-kO)copper(II)
 sesquihydrate, Cu(H2O)(C12H8N2)(C9H8O3N)Cl &#x00B7; 1.5H2O, at 113 K
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              431
_journal_volume                  225
_journal_year                    2010
_chemical_formula_sum            'C21 H21 Cl Cu N3 O5.5'
_chemical_formula_weight         502.40
_chemical_name_systematic
; 
aqua(1,10-phenanthroline-k2N, N')-(4-
acetylaminobenzoato-kO)-chloride copper(II) dihydrate, 
Cu(H2O)(C12H8N2)( C9H8O3N)Cl?2H2O
;
_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                99.107(3)
_cell_angle_beta                 102.494(6)
_cell_angle_gamma                106.571(7)
_cell_formula_units_Z            2
_cell_length_a                   8.605(4)
_cell_length_b                   8.865(4)
_cell_length_c                   15.136(6)
_cell_measurement_reflns_used    4080
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.5
_cell_volume                     1050.2(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7914
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.47
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.209
_exptl_absorpt_correction_T_max  0.8886
_exptl_absorpt_correction_T_min  0.7940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         3687
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0264P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0724
_reflns_number_gt                2928
_reflns_number_total             3687
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3050.cff
_cod_data_source_block           shelx
_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.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' 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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        1050.1(8)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C21 H21 Cl Cu N3 O5.50'
_cod_database_code               8102755