Bis(2,9-dimethyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(I) hydrogen squarate hemihydrate
Uçar, İbrahim; Bulut, Ahmet; Büyükgüngör, Orhan; Acta Crystallographica Section C 61 (2005) m266–m268; doi:10.1107/S010827010501053X

data_2014794
_publ_section_title
;
 Bis(2,9-dimethyl-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(I)
 hydrogen squarate hemihydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m266
_journal_page_last               m268
_journal_paper_doi               10.1107/S010827010501053X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu (C14 H12 N2)2] C4 H O4 , 0.5H2 O'
_chemical_formula_moiety         'C28 H24 Cu N4 + , C4 H O4 - , 0.5H2 O'
_chemical_formula_sum            'C32 H26 Cu N4 O4.5'
_chemical_formula_weight         602.11
_chemical_name_systematic
;
Bis(2,9-dimethyl-1,10-phenanthroline-\k^2^N,N')copper(I)
hydrogensquarate hemihydrate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.343(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.9664(10)
_cell_length_b                   13.7530(12)
_cell_length_c                   13.5082(11)
_cell_measurement_reflns_used    5048
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      28.03
_cell_measurement_theta_min      1.63
_cell_volume                     2743.5(4)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEPIII (Farrugia, 1997)'
_computing_publication_material  'WinGX  (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      297(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       \w
_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  0.1306
_diffrn_reflns_av_sigmaI/netI    0.1069
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22893
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.02
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_T_max  0.9240
_exptl_absorpt_correction_T_min  0.7278
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.805
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         4828
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.809
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.011P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0753
_reflns_number_gt                2280
_reflns_number_total             4828
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa1124.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-07
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C32 H26 Cu N4 O4.50'
_cod_database_code               2014794
_cod_database_fobs_code          2014794