<i>catena</i>-Poly[[1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cadmium(II)]-μ-3,5-dimethylbenzoato-κ^2^<i>O</i>:<i>O</i>']
Man-Sheng Chen; Chun-Hua Zhang; Dai-Zhi Kuang; Yong-Lan Feng; Yi-Fang Deng; Acta Crystallographica Section E 63 (2007) m965–m967; doi:10.1107/S1600536807009579

data_2212779
_publ_section_title
<i>catena</i>-Poly[[1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')cadmium(II)]-\m-3,5-dimethylbenzoato-\k^2^<i>O</i>:<i>O</i>']
_journal_coeditor_code           BR2029
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m965
_journal_page_last               m967
_journal_paper_doi               10.1107/S1600536807009579
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cd (C9 H9 O2)2 (C12 H8 N2)]'
_chemical_formula_moiety         'C30 H26 Cd N2 O4'
_chemical_formula_sum            'C30 H26 Cd N2 O4'
_chemical_formula_weight         590.94
_chemical_name_systematic
;
catena-Poly[[1,10-phenanthroline-\k^2^N,N')cadmium(II)]-
\m-3,5-dimethylbenzoato-\k^2^O:O']
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.182(9)
_cell_angle_beta                 77.170(9)
_cell_angle_gamma                89.784(9)
_cell_formula_units_Z            2
_cell_length_a                   7.703(4)
_cell_length_b                   11.452(6)
_cell_length_c                   15.370(9)
_cell_measurement_reflns_used    2290
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      2.51
_cell_volume                     1292.8(12)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2003)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0816
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6450
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.39
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.883
_exptl_absorpt_correction_T_max  0.9173
_exptl_absorpt_correction_T_min  0.8887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.108
_refine_diff_density_min         -0.573
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         4520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1018P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1722
_reflns_number_gt                3155
_reflns_number_total             4564
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2029.cif
_cod_data_source_block           I
_cod_database_code               2212779
_cod_database_fobs_code          2212779