Crystal Engineering of Nonlinear Optical Materials Based on Interpenetrated Diamondoid Coordination Networks
Evans, Owen R.; Lin, Wenbin; Chemistry of Materials 13 (2001) 2705–2712; doi:10.1021/cm010301n

data_4000055
_publ_section_title
;
 Crystal Engineering of Nonlinear Optical Materials Based on Interpenetrated
 Diamondoid Coordination Networks
;
_journal_coden_ASTM              CMATEX
_journal_issue                   8
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2705
_journal_page_last               2712
_journal_paper_doi               10.1021/cm010301n
_journal_volume                  13
_journal_year                    2001
_chemical_formula_sum            'C24 H16 Cd N2 O4'
_chemical_formula_weight         508.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'I -2ya'
_space_group_name_H-M_alt        'I 1 a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 94.908(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            28
_cell_length_a                   22.92(2)
_cell_length_b                   28.738(17)
_cell_length_c                   22.999(13)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     15093(19)
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_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  0.0879
_diffrn_reflns_av_sigmaI/netI    0.1159
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            57118
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.14
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    1.045
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             7112
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.46(3)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1078
_refine_ls_number_reflns         25025
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.0670
_refine_ls_shift/su_max          0.945
_refine_ls_shift/su_mean         0.040
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0764P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1559
_refine_ls_wR_factor_ref         0.1808
_reflns_number_gt                15676
_reflns_number_total             25025
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
 Correcting space group information after consulting the original publication.
 The 'x+1/2, -y+1/2, z+1/2' space group operation was replaced with the
 'x,-y+1/2,z+1/2' space group operation as is required by the 'I 1 a 1'
 space group.

 Antanas Vaitkus,
 2017-11-26
;
_cod_database_code               4000055