Crystal structure of bis(salicylato)-(1,10-phenanthroline)-(dimethylformamide)cadmium(II) — dimethylformamide (1:0.5), Cd(C7H5O3)2(C12H8N2)(C3H7NO) · 0.5C3H7NO
Pascale Lemoine; Michele Salem; Bernard Viossat; Alain Tomas; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 673–; doi:

data_8102566
_publ_section_title
;
 Crystal structure of
 bis(salicylato)-(1,10-phenanthroline)-(dimethylformamide)cadmium(II)
 --- dimethylformamide (1:0.5), Cd(C7H5O3)2(C12H8N2)(C3H7NO) &#x00B7;
 0.5C3H7NO
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              673
_journal_volume                  224
_journal_year                    2009
_chemical_formula_moiety         '2(C29 H25 Cd N3 O7), C3 H7 N O'
_chemical_formula_sum            'C61 H57 Cd2 N7 O15'
_chemical_formula_weight         1352.96
_chemical_name_systematic
;
bis[bis(salicylato)(1,10-phenanthroline) 
(dimethylformamide)cadmium(II)] dimethylformamide, 
(C~58~H~50~Cd~2~N~6~O~14~), C~3~H~7~NO
;
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                77.368(15)
_cell_angle_beta                 79.268(15)
_cell_angle_gamma                69.065(13)
_cell_formula_units_Z            1
_cell_length_a                   9.8570(17)
_cell_length_b                   11.0050(16)
_cell_length_c                   14.9534(24)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.32
_cell_measurement_theta_min      8.05
_cell_volume                     1467.9(4)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'CAMERON(Watkin et al., 1996) [9]'
_computing_publication_material  'WinGX - version 1.63.02 (Farrugia, 1999) [10]'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997) [8]'
_computing_structure_solution    'SIR92(Altomare et al., 1994) [7]'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-nonius CAD4'
_diffrn_measurement_method       '\w - 2\q'
_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  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0694
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8835
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.799
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.900
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         8531
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0437
_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^)+(0.0706P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1345
_reflns_number_gt                5405
_reflns_number_total             8531
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2782.cff
_cod_data_source_block           ms62
_cod_database_code               8102566