One-Dimensional Cadmium Polymers with Alternative di(EO/EE) and di(EO/EO/EO/EE) Bridged Azide Bonding Modes
Mautner, Franz A.; Louka, Febee R.; Hofer, Johannes; Spell, Mark; Lefèvre, Antoine; Guilbeau, Ashley E.; Massoud, Salah S.; Crystal Growth & Design 13 (2013) 4518–; doi:10.1021/cg400998r

data_4508316
_publ_section_title
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 One-Dimensional Cadmium Polymers with Alternative di(EO/EE) and
 di(EO/EO/EO/EE) Bridged Azide Bonding Modes
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_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4518
_journal_paper_doi               10.1021/cg400998r
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C26 H30 Cd2 N18'
_chemical_formula_sum            'C26 H30 Cd2 N18'
_chemical_formula_weight         819.50
_chemical_name_common            '[Cd(MeDPA)(N3)2]2'
_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                76.051(17)
_cell_angle_beta                 74.229(18)
_cell_angle_gamma                80.68(2)
_cell_formula_units_Z            1
_cell_length_a                   8.5266(8)
_cell_length_b                   8.7729(9)
_cell_length_c                   11.1630(13)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      1.94
_cell_volume                     775.73(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART 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  0.0156
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6091
_diffrn_reflns_theta_full        26.30
_diffrn_reflns_theta_max         26.30
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    1.422
_exptl_absorpt_correction_T_max  0.7087
_exptl_absorpt_correction_T_min  0.6001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorles
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3066
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0187
_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^)+(0.0204P)^2^+0.6177P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0457
_refine_ls_wR_factor_ref         0.0459
_reflns_number_gt                3019
_reflns_number_total             3066
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400998r_si_004.cif
_cod_data_source_block           s2272b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
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_cod_database_code               4508316