ℝPM-2: A recyclable porous material with unusual adsorption capability: self assembly via structural transformations
Pan, Long; Liu, Haiming; Kelly, Sean P.; Huang, Xiaoying; Olson, David H.; Li, Jing; Chemical Communications (Cambridge, United Kingdom)  (2003) 854–855; doi:10.1039/b211738j

data_7104038
_publ_section_title
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 &#x211D;PM-2: A recyclable porous material with unusual adsorption
 capability: self assembly via structural transformations
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_journal_coden_ASTM              CHCOFS
_journal_issue                   7
_journal_name_full
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 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              854
_journal_page_last               855
_journal_paper_doi               10.1039/b211738j
_journal_year                    2003
_chemical_formula_moiety         Co2(bpdc)2(bpy)2].DMF
_chemical_formula_sum            'C51 H39 Co2 N5 O9'
_chemical_formula_weight         983.73
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 96.20(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.523(2)
_cell_length_b                   20.618(4)
_cell_length_c                   25.874(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10.35
_cell_measurement_theta_min      5.80
_cell_volume                     5050.5(17)
_computing_cell_refinement       CAD4/PC
_computing_data_collection       CAD4/PC
_computing_data_reduction        XCAD4/PC
_computing_molecular_graphics    'Material Studio'
_computing_publication_material  'Windows Word2000'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_av_R_equivalents  0.0797
_diffrn_reflns_av_sigmaI/netI    0.1736
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            4734
_diffrn_reflns_theta_full        24.96
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        +-9.0
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2024
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.220
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         2230
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.219
_refine_ls_R_factor_all          0.2393
_refine_ls_R_factor_gt           0.1228
_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^)+(0.0000P)^2^+160.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2634
_refine_ls_wR_factor_ref         0.3045
_reflns_number_gt                2230
_reflns_number_total             4438
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b211738j.txt
_cod_data_source_block           nc3-33a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'monoclcinic' was replaced with
'monoclinic' 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_sg_symbol_H-M      C2/c
_cod_database_code               7104038