Crystal structure of [chlorobis(1,10-phenanthroline)-copper(II)] chloride 3,5-dihydroxybenzoic acid solvate monohydrate, [CuCl(C~12~H~8~N~2~) ~2~]Cl · C~6~H~3~(OH)~2~COOH · H~2~O
H.-Y. He; Y.-L. Zhou; Y.-N. Chen; L.-G. Zhu; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 448–450; doi:

data_8101822
_publ_section_title
;
Crystal structure of [chlorobis(1,10-phenanthroline)-copper(II)] chloride 
3,5-dihydroxybenzoic acid solvate monohydrate, [CuCl(C~12~H~8~N~2~)
~2~]Cl &#x00B7; C~6~H~3~(OH)~2~COOH &#x00B7; H~2~O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              448
_journal_page_last               450
_journal_volume                  220
_journal_year                    2005
_chemical_formula_moiety         'C24 H16 Cl Cu N4, C7 H6 O4, H2 O, Cl'
_chemical_formula_sum            'C31 H24 Cl2 Cu N4 O5'
_chemical_formula_weight         666.98
_chemical_name_systematic
;
 [chlorobis(1,10-phenanthroline)copper(II)] chloride 3,5-dihydroxybenzoic
 acid solvate hydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.99(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.380(3)
_cell_length_b                   11.466(2)
_cell_length_c                   17.150(3)
_cell_measurement_reflns_used    1646
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      18.702
_cell_measurement_theta_min      2.18
_cell_volume                     2842.1(10)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       phi/omega
_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  0.1142
_diffrn_reflns_av_sigmaI/netI    0.1665
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19760
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.54
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_T_max  0.9514
_exptl_absorpt_correction_T_min  0.8803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1364
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         5002
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.1312
_refine_ls_R_factor_gt           0.0660
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean_lt      0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1552
_refine_ls_wR_factor_ref         0.1974
_reflns_number_gt                2779
_reflns_number_total             5002
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1588.cff
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      P12(1)/n1
_cod_database_code               8101822