Cadmium adipate coordination polymers prepared with isomeric pyridylamide precursors: pH-dependent in situ reaction chemistry and divergent dimensionalities
Wilson, Julie A.; Uebler, Jacob W.; LaDuca, Robert L.; CrystEngComm 15 (2013) 5218–; doi:10.1039/c2ce26583d

data_7209845
_publ_section_title
;
 Cadmium adipate coordination polymers prepared with isomeric pyridylamide
 precursors: pH-dependent in situ reaction chemistry and divergent
 dimensionalities
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              5218
_journal_paper_doi               10.1039/c2ce26583d
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C34 H38 Cd2 N6 O12'
_chemical_formula_weight         947.50
_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
_audit_update_record
;
2012-08-30 # Formatted by publCIF
;
_cell_angle_alpha                78.711(15)
_cell_angle_beta                 79.649(15)
_cell_angle_gamma                88.877(15)
_cell_formula_units_Z            2
_cell_length_a                   8.506(7)
_cell_length_b                   10.573(9)
_cell_length_c                   20.792(18)
_cell_measurement_temperature    173(2)
_cell_volume                     1804(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_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  0.0836
_diffrn_reflns_av_sigmaI/netI    0.0707
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            34278
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.26
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    1.251
_exptl_absorpt_correction_T_max  0.7916
_exptl_absorpt_correction_T_min  0.6153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.630
_refine_diff_density_min         -1.113
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         10966
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0972P)^2^+2.0608P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1487
_refine_ls_wR_factor_ref         0.1625
_reflns_number_gt                8143
_reflns_number_total             10966
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26583d.txt
_cod_data_source_block           twin5
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7209845