Chloro(2,9-dimethyl-1,10-phenanthroline-<i>N</i>,<i>N</i>')(isoquinoline-1-carboxylato-<i>O</i>,<i>N</i>)copper(II)
Lemoine, Pascale; Viossat, Bernard; Acta Crystallographica Section C 57 (2001) 1248–1250; doi:10.1107/S0108270101011799

data_2012334
_publ_section_title
Chloro(2,9-dimethyl-1,10-phenanthroline-<i>N</i>,<i>N</i>')(isoquinoline-1-carboxylato-<i>O</i>,<i>N</i>)copper(II)
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1248
_journal_page_last               1250
_journal_paper_doi               10.1107/S0108270101011799
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Cu Cl (C12 H6 N O2) (C14 H12 N2)]'
_chemical_formula_moiety         'C24 H18 Cl1 Cu1 N3 O2'
_chemical_formula_sum            'C24 H18 Cl Cu N3 O2'
_chemical_formula_weight         479.41
_chemical_name_systematic
;
Chloro(isoquinoline-1-carboxylato-O,N)(2,9-dimethyl-1,10-phenanthroline-
N,N')copper(II)
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 103.770(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.8550(10)
_cell_length_b                   15.9550(10)
_cell_length_c                   22.3910(10)
_cell_measurement_reflns_used    72742
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      1.02
_cell_volume                     4113.5(5)
_computing_cell_refinement       'SCALEPACK in HKL (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1998)'
_computing_data_reduction        'SCALEPACK in HKL'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full .902
_diffrn_measured_fraction_theta_max .902
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .040
_diffrn_reflns_av_sigmaI/netI    .053
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14915
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    1.219
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_meas      1.54
_exptl_crystal_density_method    flotation
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .23
_exptl_crystal_size_min          .20
_refine_diff_density_max         .35
_refine_diff_density_min         -.63
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         7291
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          .065
_refine_ls_R_factor_gt           .041
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .118
_reflns_number_gt                5404
_reflns_number_total             7291
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1524.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C24 H18 Cl1 Cu1 N3 O2'
_cod_database_code               2012334
_cod_database_fobs_code          2012334