Dichlorido(2,9-dipropoxy-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cadmium(II)
Niu, Cao-Yuan; Zheng, Xian-Fu; Dang, Yu-Li; Acta Crystallographica Section E 65 (2009) m1245–; doi:10.1107/S1600536809038124

data_2223474
_publ_section_title
Dichlorido(2,9-dipropoxy-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')cadmium(II)
_journal_coeditor_code           LH2892
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1245
_journal_paper_doi               10.1107/S1600536809038124
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cd Cl2 (C18 H20 N2 O2)]'
_chemical_formula_moiety         'C18 H20 Cd Cl2 N2 O2'
_chemical_formula_sum            'C18 H20 Cd Cl2 N2 O2'
_chemical_formula_weight         479.66
_chemical_name_systematic
Dichlorido(2,9-dipropoxy-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')cadmium(II)
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   31.3159(10)
_cell_length_b                   31.3159(10)
_cell_length_c                   8.1662(5)
_cell_measurement_reflns_used    3326
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.48
_cell_measurement_theta_min      2.58
_cell_volume                     8008.5(6)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2005)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            21000
_diffrn_reflns_theta_full        25.48
_diffrn_reflns_theta_max         25.48
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    1.370
_exptl_absorpt_correction_T_max  0.9472
_exptl_absorpt_correction_T_min  0.7905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3840
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.410
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3722
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0385
_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^)+(0.0421P)^2^+20.3768P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.1014
_reflns_number_gt                2656
_reflns_number_total             3722
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2892.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               2223474
_cod_database_fobs_code          2223474