Factors Affecting the Conformational Modulation of Flexible Ligands in the Self-Assembly Process of Coordination Polymers: Synthesis, Structural Characterization, Magnetic Properties, and Theoretical Studies of [Co(pda)(bix)]n, [Ni(pda)(bix)(H2O)]n, [Cu(pda)(bix)2(H2O)2]n·8nH2O, [Co2(μ-OH)(pda)(ptz)]n·nH2O, [Co(hfipbb)(bix)0.5]n, and [Co(2,6-pydc)(bix)1.5]n·4nH2O
Tripuramallu, Bharat Kumar; Manna, Paulami; Nagaprasad Reddy, Samala; Das, Samar K.; Crystal Growth & Design 12 (2012) 777–; doi:10.1021/cg201111r

data_4502890
_publ_section_title
;
 Factors Affecting the Conformational Modulation of Flexible Ligands in
 the Self-Assembly Process of Coordination Polymers: Synthesis, Structural
 Characterization, Magnetic Properties, and Theoretical Studies of
 [Co(pda)(bix)]n, [Ni(pda)(bix)(H2O)]n,
 [Cu(pda)(bix)2(H2O)2]n&#x00B7;8nH2O, [Co2(\m-OH)(pda)(ptz)]n&#x00B7;nH2O,
 [Co(hfipbb)(bix)0.5]n, and [Co(2,6-pydc)(bix)1.5]n&#x00B7;4nH2O
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              777
_journal_paper_doi               10.1021/cg201111r
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C24 H24 N4 Ni O5'
_chemical_formula_sum            'C24 H24 N4 Ni O5'
_chemical_formula_weight         507.18
_chemical_name_systematic
; 
 ? 
;
_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'
_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                 100.017(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.655(4)
_cell_length_b                   10.949(6)
_cell_length_c                   23.799(12)
_cell_measurement_reflns_used    8647
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.40
_cell_volume                     2220.9(19)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            20453
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.919
_exptl_absorpt_correction_T_max  0.9137
_exptl_absorpt_correction_T_min  0.6565
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.176
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         3926
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0331
_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^)+(0.0483P)^2^+0.9256P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                3468
_reflns_number_total             3926
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201111r_si_001.cif
_cod_data_source_block           compound-2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2221.0(19)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4502890