A water soluble calcium‒sodium based coordination polymer: selective release of calcium at specific binding sites on proteins
Gaur, Ruchi; Susmitha, Ambadipudi; Chary, K. V. R.; Mishra, Lallan; RSC Adv. 4 (2014) 24038–; doi:10.1039/C4RA01005A

data_7235519
_publ_section_title
;
 A water soluble calcium--sodium based coordination polymer: selective
 release of calcium at specific binding sites on proteins
;
_journal_issue                   46
_journal_name_full               'RSC Adv.'
_journal_page_first              24038
_journal_paper_doi               10.1039/C4RA01005A
_journal_volume                  4
_journal_year                    2014
_chemical_formula_sum            'C28 H40 Ca4 N5 Na O36'
_chemical_formula_weight         1205.96
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 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                 107.10(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.304(3)
_cell_length_b                   16.8700(14)
_cell_length_c                   19.321(3)
_cell_measurement_temperature    150(2)
_cell_volume                     6013.9(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0863
_diffrn_reflns_av_sigmaI/netI    0.1698
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15926
_diffrn_reflns_theta_full        28.97
_diffrn_reflns_theta_max         28.97
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    0.460
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.321
_exptl_crystal_size_mid          0.312
_exptl_crystal_size_min          0.301
_platon_squeeze_details
;
;
_refine_diff_density_max         0.091
_refine_diff_density_min         -0.094
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0
_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_ref   0.894
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         8693
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.894
_refine_ls_R_factor_all          0.1674
_refine_ls_R_factor_gt           0.0980
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1388P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2245
_refine_ls_wR_factor_ref         0.2672
_reflns_number_gt                7240
_reflns_number_total             15926
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra01005a2.cif
_cod_data_source_block           cabon
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'None' was changed
to 'none' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        6013.9(14)
_cod_original_sg_symbol_H-M      P121/c1
_cod_database_code               7235519