Syntheses, structural studies and solution properties of iron complexes of some amide-substituted calixarenes
Ogden, Mark I.; Skelton, Brian W.; White, Allan H.; Journal of the Chemical Society, Dalton Transactions  (2001) 3073–; doi:10.1039/b104963c

data_7010876
_publ_section_title
;
 Syntheses, structural studies and solution properties of iron
 complexes of some amide-substituted calixarenes
;
_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3073
_journal_paper_doi               10.1039/b104963c
_journal_year                    2001
_chemical_formula_sum            'C62 H90 Cl8 Fe3 N3 O8'
_chemical_formula_weight         1456.58
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 100.6810(10)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   19.8800(10)
_cell_length_b                   14.7650(10)
_cell_length_c                   25.914(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    150
_cell_measurement_theta_max      23.1
_cell_measurement_theta_min      2.8
_cell_volume                     7474.7(9)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .028
_diffrn_reflns_av_sigmaI/netI    .078
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            70920
_diffrn_reflns_theta_max         29.04
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .909
_exptl_absorpt_correction_T_max  .831
_exptl_absorpt_correction_T_min  .665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_description       rhomboid
_exptl_crystal_F_000             3044
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .45
_exptl_crystal_size_min          .45
_refine_diff_density_max         .594
_refine_diff_density_min         -.603
_refine_ls_goodness_of_fit_all   1.125
_refine_ls_goodness_of_fit_ref   1.222
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
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_refine_ls_number_reflns         13314
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          .072
_refine_ls_R_factor_gt           .043
_refine_ls_shift/su_max          .056
_refine_ls_shift/su_mean         .002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .053
_refine_ls_wR_factor_ref         .048
_reflns_d_resolution_high        .732
_reflns_d_resolution_low         14.234
_reflns_Friedel_coverage         0
_reflns_limit_h_max              27
_reflns_limit_h_min              0
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              34
_reflns_limit_l_min              -34
_reflns_number_gt                13314
_reflns_number_total             18533
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            b104963c.txt
_cod_data_source_block           mofe
_cod_original_sg_symbol_Hall     -p_2yn
_cod_original_sg_symbol_H-M      P_1_21/n_1
_cod_database_code               7010876