Crystal structure of dibromido(<i>N</i>,<i>N</i>-dimethylformamide-κ<i>O</i>){2-(1<i>H</i>-indol-3-yl)-<i>N</i>-[(quinolin-2-yl-κ<i>N</i>)methylidene]ethanamine-κ<i>N</i>}cadmium
Faizi, Md. Serajul Haque; Sharkina, Natalia O.; Davydenko, Yuliya M.; Acta Crystallographica Section E 71 (2015) m31–m32; doi:10.1107/S2056989015000778

data_2240403
_publ_section_title
;
 Crystal structure of
 dibromido(<i>N</i>,<i>N</i>-dimethylformamide-\k<i>O</i>){2-(1<i>H</i>-indol-3-yl)-<i>N</i>-[(quinolin-2-yl-\k<i>N</i>)methylidene]ethanamine-\k<i>N</i>}cadmium
;
_journal_coeditor_code           GG2145
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m31
_journal_page_last               m32
_journal_paper_doi               10.1107/S2056989015000778
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cd Br2 (C20 H17 N3) (C3 H7 N O)]'
_chemical_formula_moiety         'C23 H24 Br2 Cd N4 O'
_chemical_formula_sum            'C23 H24 Br2 Cd N4 O'
_chemical_formula_weight         644.68
_chemical_name_systematic
Dibromido(<i>N</i>,<i>N</i>-dimethylformamide-\k<i>O</i>){2-(1<i>H</i>-indol-3-yl)-<i>N</i>-[(quinolin-2-yl-\k<i>N</i>)methylidene]ethanamine-\k<i>N</i>}cadmium
_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                 97.785(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.686(4)
_cell_length_b                   8.384(2)
_cell_length_c                   20.157(6)
_cell_measurement_reflns_used    2146
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.82
_cell_volume                     2459.0(12)
_computing_cell_refinement
;
SAINT (Bruker, 2003)
;
_computing_data_collection
;
SMART (Bruker, 2003)
;
_computing_data_reduction
;
SAINT (Bruker, 2003)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2001)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>, 1999)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       /w-scans
_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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12172
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    4.160
_exptl_absorpt_correction_T_max  0.6352
_exptl_absorpt_correction_T_min  0.4901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2003)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.468
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4308
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.046P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0923
_reflns_number_gt                3120
_reflns_number_total             4308
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg2145sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        2458.9(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2240403
_cod_database_fobs_code          2240403