pH-Triggered construction of NLO active CMOFs: change in supramolecular assembly, water clusters, helical architectures and their properties
Saha, Rajat; Biswas, Susobhan; Mostafa, Golam; CrystEngComm 13 (2011) 1018–; doi:10.1039/c0ce00505c

data_7205407
_publ_section_title
;
 pH-Triggered construction of NLO active CMOFs: change in
 supramolecular assembly, water clusters, helical architectures and
 their properties
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              1018
_journal_paper_doi               10.1039/c0ce00505c
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         C24H18Cu2N4O10S2,CH4O,3(H2O)
_chemical_formula_sum            'C25 H28 Cu2 N4 O14 S2'
_chemical_formula_weight         799.71
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.708(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.0525(6)
_cell_length_b                   8.4867(3)
_cell_length_c                   22.6931(8)
_cell_measurement_reflns_used    4886
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.17
_cell_measurement_theta_min      1.29
_cell_volume                     3051.23(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Ortep-3 for windows (Farrugia, 1997)'
_computing_publication_material  'Platon99 (Spek, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24920
_diffrn_reflns_theta_full        24.17
_diffrn_reflns_theta_max         24.17
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    1.608
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.212
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    nonref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         4886
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0597
_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^)+(0.0827P)^2^+4.5781P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1615
_refine_ls_wR_factor_ref         0.1630
_reflns_number_gt                4739
_reflns_number_total             4886
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00505C.TXT
_cod_data_source_block           shelxl
_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_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        3051.22(19)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        C25H28Cu2N4O14S2
_cod_database_code               7205407