Synthesis and Crystal Structure of a 1D Chained Coordination Polymer Constructed from Ca2+ and 2-[(E)-(2-Furoylhydrazono)methyl]benzenesulfonate
Tai, Xi-Shi; Wang, Xin; Crystals 5 (2015) 458–; doi:10.3390/cryst5040458

data_1540509
_publ_section_title
;
 Synthesis and Crystal Structure of a 1D Chained Coordination Polymer
 Constructed from Ca2+ and
 2-[(E)-(2-Furoylhydrazono)methyl]benzenesulfonate
;
_journal_issue                   4
_journal_name_full               Crystals
_journal_page_first              458
_journal_paper_doi               10.3390/cryst5040458
_journal_volume                  5
_journal_year                    2015
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C24 H26 Ca N4 O14 S2'
_chemical_formula_sum            'C24 H26 Ca N4 O14 S2'
_chemical_formula_weight         698.69
_chemical_melting_point          ?
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.355(3)
_cell_length_b                   17.478(4)
_cell_length_c                   5.4549(11)
_cell_measurement_reflns_used    2750
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      3.41
_cell_volume                     1559.3(6)
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  bruker-CCD
_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  0.0810
_diffrn_reflns_av_sigmaI/netI    0.0818
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            11112
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    0.408
_exptl_absorpt_correction_T_max  0.9265
_exptl_absorpt_correction_T_min  0.9192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.115
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.10(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    NONE
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         2750
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0703
_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^)+(0.0905P)^2^+2.5943P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1848
_refine_ls_wR_factor_ref         0.1884
_reflns_number_gt                2538
_reflns_number_total             2750
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            crystals-05-00458-supplementary.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'NOT MEASURED' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_cell_volume        1559.3(5)
_cod_original_sg_symbol_H-M      P21212
_cod_database_code               1540509