Chlorido(11-methyldipyrido[3,2-<i>a</i>:2',3'-<i>c</i>]phenazine-κ^2^<i>N</i>^4^,<i>N</i>^5^)copper(I)
Chuan-Bi Li; Shi Zhou; Guang-Gang Gao; Bo Liu; Acta Crystallographica Section E 63 (2007) m2229–m2229; doi:10.1107/S1600536807036173

data_2214694
_publ_section_title
Chlorido(11-methyldipyrido[3,2-<i>a</i>:2',3'-<i>c</i>]phenazine-\k^2^<i>N</i>^4^,<i>N</i>^5^)copper(I)
_journal_coeditor_code           HB2482
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2229
_journal_page_last               m2229
_journal_paper_doi               10.1107/S1600536807036173
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu Cl (C19 H11 N4)]'
_chemical_formula_moiety         'C19 H11 Cl Cu N4'
_chemical_formula_sum            'C19 H11 Cl Cu N4'
_chemical_formula_weight         394.31
_chemical_name_systematic
;
Chlorido(11-methyldipyrido[3,2-a:2',3'-c]phenazine-\k^2^N^4^,N^5^)copper(I)
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.947(4)
_cell_length_b                   12.1604(17)
_cell_length_c                   4.9456(7)
_cell_measurement_reflns_used    2310
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      2.1
_cell_volume                     1560.5(4)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_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  0.0664
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            7882
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    1.579
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            'reddish brown'
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.446
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1615
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1074P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1642
_refine_ls_wR_factor_ref         0.2026
_reflns_number_gt                822
_reflns_number_total             1615
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2482.cif
_cod_data_source_block           I
_cod_database_code               2214694
_cod_database_fobs_code          2214694