Three Porphyrin-Encapsulating Metal‒Organic Materials with Ordered Metalloporphyrin Moieties
Zhang, Zhenjie; Wojtas, Lukasz; Zaworotko, Michael J.; Crystal Growth & Design 14 (2014) 1526–; doi:10.1021/cg500192d

data_4510337
_publ_section_title
;
 Three Porphyrin-Encapsulating Metal--Organic Materials with Ordered
 Metalloporphyrin Moieties
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1526
_journal_paper_doi               10.1021/cg500192d
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C32 H20 Cd1.25 N2 O6'
_chemical_formula_weight         669.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 101.717(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.050(2)
_cell_length_b                   20.156(3)
_cell_length_c                   20.378(3)
_cell_measurement_temperature    223(2)
_cell_volume                     5650.6(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1081
_diffrn_reflns_av_sigmaI/netI    0.1022
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            43247
_diffrn_reflns_theta_full        66.62
_diffrn_reflns_theta_max         66.62
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    4.030
_exptl_absorpt_correction_T_max  0.9237
_exptl_absorpt_correction_T_min  0.6887
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    0.786
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         2.180
_refine_diff_density_min         -1.217
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       0
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         9606
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0773
_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^)+(0.1403P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2111
_refine_ls_wR_factor_ref         0.2244
_reflns_number_gt                6633
_reflns_number_total             9606
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500192d_si_003.cif
_cod_data_source_block           p18
_cod_original_sg_symbol_H-M      p21/c
_cod_database_code               4510337