Perceptive Approach in Assessing Rigidity versus Flexibility in the Construction of Diverse Metal‒Organic Coordination Networks: Synthesis, Structure, and Magnetism
Manna, Paulami; Das, Samar K.; Crystal Growth & Design 15 (2015) 1407–; doi:10.1021/cg501787m

data_4512689
_publ_section_title
;
 Perceptive Approach in Assessing Rigidity versus Flexibility in the
 Construction of Diverse Metal--Organic Coordination Networks: Synthesis,
 Structure, and Magnetism
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1407
_journal_paper_doi               10.1021/cg501787m
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C32 H30 Co N4 O5'
_chemical_formula_sum            'C32 H30 Co N4 O5'
_chemical_formula_weight         609.53
_chemical_name_systematic
; 
 ? 
;
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_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
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_cell_angle_beta                 91.218(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.9275(8)
_cell_length_b                   21.796(4)
_cell_length_c                   20.941(3)
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     3161.2(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_sigmaI/netI    0.0577
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -27
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_diffrn_reflns_limit_l_min       -26
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_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  0.8917
_exptl_absorpt_correction_T_min  0.7992
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6465
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.788
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0579
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1849
_refine_ls_wR_factor_ref         0.2214
_reflns_number_gt                4403
_reflns_number_total             6465
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501787m_si_002.cif
_cod_data_source_block           compound-3
_cod_depositor_comments
'Adding full bibliography for 4512687--4512690.cif.'
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4512689