Crystal Engineering Based on Polymeric Hydrogen-Bonded Supramolecules by Self-Assembling of 4,4‘-(9-Fluorenylidene)diphenol and 4,4‘-Cyclohexylidenebisphenol with Bipyridines
Zeng, Qingdao; Wu, Dongxia; Liu, Caiming; Ma, Hongwei; Lu, Jun; Xu, Shandong; Li, Yan; Wang, Chen; Bai, Chunli; Crystal Growth & Design 5 (2005) 1041–; doi:10.1021/cg049650v

data_4504931
_publ_section_title
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 Crystal Engineering Based on Polymeric Hydrogen-Bonded Supramolecules by
 Self-Assembling of 4,4&#x2018;-(9-Fluorenylidene)diphenol and
 4,4&#x2018;-Cyclohexylidenebisphenol with Bipyridines
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_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1041
_journal_paper_doi               10.1021/cg049650v
_journal_volume                  5
_journal_year                    2005
_chemical_formula_sum            'C62 H46 N2 O4'
_chemical_formula_weight         883.01
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.971(4)
_cell_length_b                   10.782(2)
_cell_length_c                   20.781(4)
_cell_measurement_reflns_used    40161
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.49
_cell_measurement_theta_min      1.96
_cell_volume                     4474.7(15)
_computing_cell_refinement       'Rapid Auto(Rigaku 2001)'
_computing_data_collection       'Rapid Auto(Rigaku 2001)'
_computing_data_reduction        'Rapid Auto(Rigaku 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku raxis rapid IP'
_diffrn_measurement_method       Oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0959
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            2924
_diffrn_reflns_theta_full        22.49
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  1.1842
_exptl_absorpt_correction_T_min  0.7886
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Abscor
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.641
_exptl_crystal_size_mid          0.409
_exptl_crystal_size_min          0.243
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.829
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         2924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.829
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0340
_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^)+(0.0257P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0753
_reflns_number_gt                2118
_reflns_number_total             2924
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg049650vsi20050217_075515.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'Orthohombic' was replaced with
'orthorhombic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        4474.4(16)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4504931