Synthesis and Characterization of Two- and Three-Dimensional Calcium Coordination Polymers Built with Benzene-1,3,5-tricarboxylate and/or Pyrazine-2-carboxylate
Vakiti, Raj Kishore; Garabato, Brady D.; Schieber, Natalie P.; Rucks, Melinda J.; Cao, Yan; Webb, Cathleen; Maddox, Jeremy B.; Celestian, Aaron; Pan, Wei-Ping; Yan, Bangbo; Crystal Growth & Design 12 (2012) 3937–; doi:10.1021/cg3003349

data_4506451
_publ_section_title
;
 Synthesis and Characterization of Two- and Three-Dimensional Calcium
 Coordination Polymers Built with Benzene-1,3,5-tricarboxylate and/or
 Pyrazine-2-carboxylate
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3937
_journal_paper_doi               10.1021/cg3003349
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C18 H30 Ca3 O24'
_chemical_formula_weight         750.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 99.5070(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.72570(10)
_cell_length_b                   20.8422(4)
_cell_length_c                   20.1942(4)
_cell_measurement_temperature    296(2)
_cell_volume                     2791.91(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Apex II 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  0.0625
_diffrn_reflns_av_sigmaI/netI    0.0974
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            46626
_diffrn_reflns_theta_full        36.40
_diffrn_reflns_theta_max         36.40
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  0.9793
_exptl_absorpt_correction_T_min  0.8787
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         6750
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0408
_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^)+(0.0238P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1162
_reflns_number_gt                5059
_reflns_number_total             6750
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg3003349_si_002.cif
_cod_data_source_block           c2c
_cod_original_sg_symbol_H-M      'c 2/c'
_cod_database_code               4506451