Two novel two-dimensional double-sheet layered manganese(ii) coordination polymers: synthesis, crystal structures and third-order nonlinear optical properties
Hou, Hongwei; Wei, Yongli; Song, Yinglin; Zhu, Yu; Li, Linke; Fan, Yaoting; Journal of Materials Chemistry 12 (2002) 838–; doi:10.1039/b107375n

data_7204237
_publ_section_title
;
 Two novel two-dimensional double-sheet layered manganese(ii)
 coordination polymers: synthesis, crystal structures and third-order
 nonlinear optical properties
;
_journal_issue                   4
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              838
_journal_paper_doi               10.1039/b107375n
_journal_volume                  12
_journal_year                    2002
_chemical_formula_sum            'C56 H56 Mn2 N12 O0.5 S4'
_chemical_formula_weight         1143.25
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 115.04(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.006(4)
_cell_length_b                   16.679(3)
_cell_length_c                   20.788(4)
_cell_measurement_reflns_used    190
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      2
_cell_volume                     5970(2)
_computing_cell_refinement       raxis
_computing_data_collection       raxis
_computing_data_reduction        raxis
_computing_molecular_graphics    texsan
_computing_publication_material  texsan
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measurement_device       R-axis-IV
_diffrn_measurement_method       'Osillation  frames'
_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  0.0374
_diffrn_reflns_av_sigmaI/netI    1.1389
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15204
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    0.610
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.00003(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.073
_refine_ls_goodness_of_fit_obs   1.235
_refine_ls_matrix_type           full
_refine_ls_number_parameters     672
_refine_ls_number_reflns         10014
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_restrained_S_obs      1.235
_refine_ls_R_factor_all          0.2047
_refine_ls_R_factor_obs          0.0772
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0716P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1783
_refine_ls_wR_factor_obs         0.1412
_reflns_number_observed          5010
_reflns_number_total             10021
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b107375n.txt
_cod_data_source_block           p21n
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0716P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0716P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5970.4(21)
_cod_original_sg_symbol_H-M      p21/n
_cod_original_formula_sum        'C56 H56 Mn2 N12 O0.50 S4'
_cod_database_code               7204237